1-(cyclopropylmethyl)-3-methylpyrazole-4-carbaldehyde;[1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]-[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazol-5-yl]methanol;3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazole

C56H58F6N8O4 — CID 164975107

IUPAC1-(cyclopropylmethyl)-3-methylpyrazole-4-carbaldehyde;[1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]-[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazol-5-yl]methanol;3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazole
SMILESC[C@@H](OCc1ccccc1)c1cc(F)ccc1-n1ccc(C(F)F)n1.Cc1nn(CC2CC2)cc1C(O)c1cc(C(F)F)nn1-c1ccc(F)cc1[C@@H](C)OCc1ccccc1.Cc1nn(CC2CC2)cc1C=O
InChIInChI=1S/C28H29F3N4O2.C19H17F3N2O.C9H12N2O/c1-17-23(15-34(32-17)14-19-8-9-19)27(36)26-13-24(28(30)31)33-35(26)25-11-10-21(29)12-22(25)18(2)37-16-20-6-4-3-5-7-20;1-13(25-12-14-5-3-2-4-6-14)16-11-15(20)7-8-18(16)24-10-9-17(23-24)19(21)22;1-7-9(6-12)5-11(10-7)4-8-2-3-8/h3-7,10-13,15,18-19,27-28,36H,8-9,14,16H2,1-2H3;2-11,13,19H,12H2,1H3;5-6,8H,2-4H2,1H3/t18-,27?;13-;/m11./s1
InChIKeyDQZNQKRZSIWNOU-WXWAHXRYSA-N
MW1021.12 g/mol
LogP12.86
Rot. Bonds19

About 1-(cyclopropylmethyl)-3-methylpyrazole-4-carbaldehyde;[1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]-[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazol-5-yl]methanol;3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazole

1-(cyclopropylmethyl)-3-methylpyrazole-4-carbaldehyde;[1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]-[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazol-5-yl]methanol;3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazole (PubChem CID 164975107) has the molecular formula C56H58F6N8O4 and a molecular weight of 1021.12 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-3-methylpyrazole-4-carbaldehyde;[1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]-[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazol-5-yl]methanol;3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazole.

Molecular Properties

Compound Name1-(cyclopropylmethyl)-3-methylpyrazole-4-carbaldehyde;[1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]-[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazol-5-yl]methanol;3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazole
PubChem CID164975107
Molecular FormulaC56H58F6N8O4
Molecular Weight1021.12 g/mol
Exact Mass1020.45
IUPAC Name1-(cyclopropylmethyl)-3-methylpyrazole-4-carbaldehyde;[1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]-[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazol-5-yl]methanol;3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazole
SMILESC[C@@H](OCc1ccccc1)c1cc(F)ccc1-n1ccc(C(F)F)n1.Cc1nn(CC2CC2)cc1C(O)c1cc(C(F)F)nn1-c1ccc(F)cc1[C@@H](C)OCc1ccccc1.Cc1nn(CC2CC2)cc1C=O
InChIInChI=1S/C28H29F3N4O2.C19H17F3N2O.C9H12N2O/c1-17-23(15-34(32-17)14-19-8-9-19)27(36)26-13-24(28(30)31)33-35(26)25-11-10-21(29)12-22(25)18(2)37-16-20-6-4-3-5-7-20;1-13(25-12-14-5-3-2-4-6-14)16-11-15(20)7-8-18(16)24-10-9-17(23-24)19(21)22;1-7-9(6-12)5-11(10-7)4-8-2-3-8/h3-7,10-13,15,18-19,27-28,36H,8-9,14,16H2,1-2H3;2-11,13,19H,12H2,1H3;5-6,8H,2-4H2,1H3/t18-,27?;13-;/m11./s1
InChIKeyDQZNQKRZSIWNOU-WXWAHXRYSA-N
XLogP12.86
TPSA127.04 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds19
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001021.12
LogP ≤ 512.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 1-(cyclopropylmethyl)-3-methylpyrazole-4-carbaldehyde;[1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]-[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazol-5-yl]methanol;3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazole with MolForge

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Related Compounds

[1-(cyclopropylmethyl)pyrazol-4-yl]-[1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methanol;5-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]-3-(trifluoromethyl)pyrazole
CID 164952007
1-(cyclopropylmethyl)pyrazole-4-carbaldehyde;[1-(cyclopropylmethyl)pyrazol-4-yl]-[1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methanol;1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]-3-(trifluoromethyl)pyrazole
CID 164964825
1-(2,2-Difluoroethyl)pyrazole-4-carbaldehyde;[1-(2,2-difluoroethyl)pyrazol-4-yl]-[1-(4-fluoro-2-iodophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methanol;1-(4-fluoro-2-iodophenyl)-5-iodo-3-(trifluoromethyl)pyrazole
CID 164970395
1-Ethylpyrazole-4-carbaldehyde;(1-ethylpyrazol-4-yl)-[1-[4-fluoro-2-(hydroxymethyl)phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methanol;[5-fluoro-2-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methanol
CID 165013413
5-[[1-(2,2-Difluoroethyl)pyrazol-4-yl]methyl]-1-[2-(1-ethoxyethenyl)-4-fluorophenyl]-3-(trifluoromethyl)pyrazole;1-[2-[5-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]-3-(trifluoromethyl)pyrazol-1-yl]-5-fluorophenyl]ethanone
CID 165041185
1-(cyclopropylmethyl)triazole-4-carbaldehyde;1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazole;[1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]-(2H-triazol-4-yl)methanol
CID 165045686
1-ethyltriazole-4-carbaldehyde;(1-ethyltriazol-4-yl)-[1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methanol;1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazole
CID 165084959
5-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]-3-(trifluoromethyl)pyrazole;(1R)-1-[2-[5-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-3-(trifluoromethyl)pyrazol-1-yl]-5-fluorophenyl]ethanol
CID 165099882
5-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-1-[4-fluoro-2-[(1R)-1-[[2-[[4-[[1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl]pyrazol-1-yl]methyl]cyclopropyl]methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazole
CID 169671565
Cyclohexyl-[3-(methoxymethyl)-1-phenylpyrazol-4-yl]methanol;3-(methoxymethyl)-1-phenylpyrazole-4-carbaldehyde
CID 160048511
ethyl 1-[3-[3-(hydroxymethyl)phenyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate;methyl 1-[3-[3-(hydroxymethyl)phenyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate
CID 160236190
Cyclohexyl-[1-(4-fluoro-2-methylphenyl)-3-methylpyrazol-4-yl]methanol;1-(4-fluoro-2-methylphenyl)-3-methylpyrazole-4-carbaldehyde
CID 160749661

Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-3-methylpyrazole-4-carbaldehyde;[1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]-[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazol-5-yl]methanol;3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazole?
The IUPAC name of 1-(cyclopropylmethyl)-3-methylpyrazole-4-carbaldehyde;[1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]-[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazol-5-yl]methanol;3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazole (CID 164975107) is 1-(cyclopropylmethyl)-3-methylpyrazole-4-carbaldehyde;[1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]-[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazol-5-yl]methanol;3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazole.
What is the SMILES notation for 1-(cyclopropylmethyl)-3-methylpyrazole-4-carbaldehyde;[1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]-[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazol-5-yl]methanol;3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazole?
The canonical SMILES for 1-(cyclopropylmethyl)-3-methylpyrazole-4-carbaldehyde;[1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]-[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazol-5-yl]methanol;3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazole is C[C@@H](OCc1ccccc1)c1cc(F)ccc1-n1ccc(C(F)F)n1.Cc1nn(CC2CC2)cc1C(O)c1cc(C(F)F)nn1-c1ccc(F)cc1[C@@H](C)OCc1ccccc1.Cc1nn(CC2CC2)cc1C=O.
What is the InChIKey of 1-(cyclopropylmethyl)-3-methylpyrazole-4-carbaldehyde;[1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]-[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazol-5-yl]methanol;3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazole?
The InChIKey is DQZNQKRZSIWNOU-WXWAHXRYSA-N. The full InChI is InChI=1S/C28H29F3N4O2.C19H17F3N2O.C9H12N2O/c1-17-23(15-34(32-17)14-19-8-9-19)27(36)26-13-24(28(30)31)33-35(26)25-11-10-21(29)12-22(25)18(2)37-16-20-6-4-3-5-7-20;1-13(25-12-14-5-3-2-4-6-14)16-11-15(20)7-8-18(16)24-10-9-17(23-24)19(21)22;1-7-9(6-12)5-11(10-7)4-8-2-3-8/h3-7,10-13,15,18-19,27-28,36H,8-9,14,16H2,1-2H3;2-11,13,19H,12H2,1H3;5-6,8H,2-4H2,1H3/t18-,27?;13-;/m11./s1.
What are the key properties of 1-(cyclopropylmethyl)-3-methylpyrazole-4-carbaldehyde;[1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]-[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazol-5-yl]methanol;3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazole?
1-(cyclopropylmethyl)-3-methylpyrazole-4-carbaldehyde;[1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]-[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazol-5-yl]methanol;3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazole has a molecular weight of 1021.12 g/mol, XLogP of 12.86, 19 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethyl)-3-methylpyrazole-4-carbaldehyde;[1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]-[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazol-5-yl]methanol;3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazole is sourced from PubChem (CID 164975107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).