1-(cyclopropylmethyl)pyrazole-4-carbaldehyde;[1-(cyclopropylmethyl)pyrazol-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

C54H54F6N8O4 — CID 164958182

IUPAC1-(cyclopropylmethyl)pyrazole-4-carbaldehyde;[1-(cyclopropylmethyl)pyrazol-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.C[C@@H](OCc1ccccc1)c1cc(F)ccc1-n1nc(C(F)F)cc1C(O)c1cnn(CC2CC2)c1.O=Cc1cnn(CC2CC2)c1
InChIInChI=1S/C27H27F3N4O2.C19H17F3N2O.C8H10N2O/c1-17(36-16-19-5-3-2-4-6-19)22-11-21(28)9-10-24(22)34-25(12-23(32-34)27(29)30)26(35)20-13-31-33(15-20)14-18-7-8-18;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;11-6-8-3-9-10(5-8)4-7-1-2-7/h2-6,9-13,15,17-18,26-27,35H,7-8,14,16H2,1H3;2-11,13,19H,12H2,1H3;3,5-7H,1-2,4H2/t17-,26?;13-;/m11./s1
InChIKeyBLNVZBDRENQJNT-QMOIGZPMSA-N
MW993.07 g/mol
LogP12.25
Rot. Bonds19

About 1-(cyclopropylmethyl)pyrazole-4-carbaldehyde;[1-(cyclopropylmethyl)pyrazol-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)pyrazole-4-carbaldehyde;[1-(cyclopropylmethyl)pyrazol-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 164958182) has the molecular formula C54H54F6N8O4 and a molecular weight of 993.07 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)pyrazole-4-carbaldehyde;[1-(cyclopropylmethyl)pyrazol-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)pyrazole-4-carbaldehyde;[1-(cyclopropylmethyl)pyrazol-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 CID164958182
Molecular FormulaC54H54F6N8O4
Molecular Weight993.07 g/mol
Exact Mass992.42
IUPAC Name1-(cyclopropylmethyl)pyrazole-4-carbaldehyde;[1-(cyclopropylmethyl)pyrazol-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.C[C@@H](OCc1ccccc1)c1cc(F)ccc1-n1nc(C(F)F)cc1C(O)c1cnn(CC2CC2)c1.O=Cc1cnn(CC2CC2)c1
InChIInChI=1S/C27H27F3N4O2.C19H17F3N2O.C8H10N2O/c1-17(36-16-19-5-3-2-4-6-19)22-11-21(28)9-10-24(22)34-25(12-23(32-34)27(29)30)26(35)20-13-31-33(15-20)14-18-7-8-18;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;11-6-8-3-9-10(5-8)4-7-1-2-7/h2-6,9-13,15,17-18,26-27,35H,7-8,14,16H2,1H3;2-11,13,19H,12H2,1H3;3,5-7H,1-2,4H2/t17-,26?;13-;/m11./s1
InChIKeyBLNVZBDRENQJNT-QMOIGZPMSA-N
XLogP12.25
TPSA127.04 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds19
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500993.07
LogP ≤ 512.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 1-(cyclopropylmethyl)pyrazole-4-carbaldehyde;[1-(cyclopropylmethyl)pyrazol-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)-3-methylpyrazol-4-yl]-[3-(difluoromethyl)-1-[4-fluoro-2-(phenylmethoxymethyl)phenyl]pyrazol-5-yl]methanol
CID 164718575
[1-(cyclopropylmethyl)pyrazol-4-yl]-[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazol-5-yl]methanol
CID 164718604
[1-(cyclopropylmethyl)pyrazol-4-yl]-[1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methanol
CID 164718647
[1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]-[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazol-5-yl]methanol
CID 164718860
[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

Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)pyrazole-4-carbaldehyde;[1-(cyclopropylmethyl)pyrazol-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)pyrazole-4-carbaldehyde;[1-(cyclopropylmethyl)pyrazol-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 164958182) is 1-(cyclopropylmethyl)pyrazole-4-carbaldehyde;[1-(cyclopropylmethyl)pyrazol-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)pyrazole-4-carbaldehyde;[1-(cyclopropylmethyl)pyrazol-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)pyrazole-4-carbaldehyde;[1-(cyclopropylmethyl)pyrazol-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.C[C@@H](OCc1ccccc1)c1cc(F)ccc1-n1nc(C(F)F)cc1C(O)c1cnn(CC2CC2)c1.O=Cc1cnn(CC2CC2)c1.
What is the InChIKey of 1-(cyclopropylmethyl)pyrazole-4-carbaldehyde;[1-(cyclopropylmethyl)pyrazol-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 BLNVZBDRENQJNT-QMOIGZPMSA-N. The full InChI is InChI=1S/C27H27F3N4O2.C19H17F3N2O.C8H10N2O/c1-17(36-16-19-5-3-2-4-6-19)22-11-21(28)9-10-24(22)34-25(12-23(32-34)27(29)30)26(35)20-13-31-33(15-20)14-18-7-8-18;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;11-6-8-3-9-10(5-8)4-7-1-2-7/h2-6,9-13,15,17-18,26-27,35H,7-8,14,16H2,1H3;2-11,13,19H,12H2,1H3;3,5-7H,1-2,4H2/t17-,26?;13-;/m11./s1.
What are the key properties of 1-(cyclopropylmethyl)pyrazole-4-carbaldehyde;[1-(cyclopropylmethyl)pyrazol-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)pyrazole-4-carbaldehyde;[1-(cyclopropylmethyl)pyrazol-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 993.07 g/mol, XLogP of 12.25, 19 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethyl)pyrazole-4-carbaldehyde;[1-(cyclopropylmethyl)pyrazol-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 164958182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).