5-[[3-chloro-1-[4-fluoro-2-(hydroxymethyl)phenyl]pyrazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile;5-[[3-chloro-1-[4-fluoro-2-[(4-methoxyphenyl)methoxymethyl]phenyl]pyrazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile

C40H34Cl2F2N10O3 — CID 165063042

IUPAC5-[[3-chloro-1-[4-fluoro-2-(hydroxymethyl)phenyl]pyrazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile;5-[[3-chloro-1-[4-fluoro-2-[(4-methoxyphenyl)methoxymethyl]phenyl]pyrazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile
SMILESCOc1ccc(COCc2cc(F)ccc2-n2nc(Cl)cc2Cc2cc(C#N)nn2C)cc1.Cn1nc(C#N)cc1Cc1cc(Cl)nn1-c1ccc(F)cc1CO
InChIInChI=1S/C24H21ClFN5O2.C16H13ClFN5O/c1-30-20(10-19(13-27)28-30)11-21-12-24(25)29-31(21)23-8-5-18(26)9-17(23)15-33-14-16-3-6-22(32-2)7-4-16;1-22-13(5-12(8-19)20-22)6-14-7-16(17)21-23(14)15-3-2-11(18)4-10(15)9-24/h3-10,12H,11,14-15H2,1-2H3;2-5,7,24H,6,9H2,1H3
InChIKeyRNDHESPPOICBOP-UHFFFAOYSA-N
MW811.68 g/mol
LogP6.94
Rot. Bonds12

About 5-[[3-chloro-1-[4-fluoro-2-(hydroxymethyl)phenyl]pyrazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile;5-[[3-chloro-1-[4-fluoro-2-[(4-methoxyphenyl)methoxymethyl]phenyl]pyrazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile

5-[[3-chloro-1-[4-fluoro-2-(hydroxymethyl)phenyl]pyrazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile;5-[[3-chloro-1-[4-fluoro-2-[(4-methoxyphenyl)methoxymethyl]phenyl]pyrazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile (PubChem CID 165063042) has the molecular formula C40H34Cl2F2N10O3 and a molecular weight of 811.68 g/mol. Its IUPAC name is 5-[[3-chloro-1-[4-fluoro-2-(hydroxymethyl)phenyl]pyrazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile;5-[[3-chloro-1-[4-fluoro-2-[(4-methoxyphenyl)methoxymethyl]phenyl]pyrazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile.

Molecular Properties

Compound Name5-[[3-chloro-1-[4-fluoro-2-(hydroxymethyl)phenyl]pyrazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile;5-[[3-chloro-1-[4-fluoro-2-[(4-methoxyphenyl)methoxymethyl]phenyl]pyrazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile
PubChem CID165063042
Molecular FormulaC40H34Cl2F2N10O3
Molecular Weight811.68 g/mol
Exact Mass810.22
IUPAC Name5-[[3-chloro-1-[4-fluoro-2-(hydroxymethyl)phenyl]pyrazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile;5-[[3-chloro-1-[4-fluoro-2-[(4-methoxyphenyl)methoxymethyl]phenyl]pyrazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile
SMILESCOc1ccc(COCc2cc(F)ccc2-n2nc(Cl)cc2Cc2cc(C#N)nn2C)cc1.Cn1nc(C#N)cc1Cc1cc(Cl)nn1-c1ccc(F)cc1CO
InChIInChI=1S/C24H21ClFN5O2.C16H13ClFN5O/c1-30-20(10-19(13-27)28-30)11-21-12-24(25)29-31(21)23-8-5-18(26)9-17(23)15-33-14-16-3-6-22(32-2)7-4-16;1-22-13(5-12(8-19)20-22)6-14-7-16(17)21-23(14)15-3-2-11(18)4-10(15)9-24/h3-10,12H,11,14-15H2,1-2H3;2-5,7,24H,6,9H2,1H3
InChIKeyRNDHESPPOICBOP-UHFFFAOYSA-N
XLogP6.94
TPSA157.55 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500811.68
LogP ≤ 56.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Analyze 5-[[3-chloro-1-[4-fluoro-2-(hydroxymethyl)phenyl]pyrazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile;5-[[3-chloro-1-[4-fluoro-2-[(4-methoxyphenyl)methoxymethyl]phenyl]pyrazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile with MolForge

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Related Compounds

5-[[3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile
CID 163790716
5-[[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile
CID 164718593
5-[[3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]-hydroxymethyl]-1-methylpyrazole-3-carbonitrile
CID 164718891
5-[[1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile
CID 164719034
5-[[3-Chloro-1-[4-fluoro-2-[(4-methoxyphenyl)methoxymethyl]phenyl]pyrazol-5-yl]-hydroxymethyl]-1-methylpyrazole-3-carbonitrile
CID 164719110
5-[[3-Chloro-1-[4-fluoro-2-[(4-methoxyphenyl)methoxymethyl]phenyl]pyrazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile
CID 164719135
[3-Chloro-1-[4-fluoro-2-[(4-methoxyphenyl)methoxymethyl]phenyl]pyrazol-5-yl]-(2,5-dimethylpyrazol-3-yl)methanol
CID 164719417
5-[[1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]-hydroxymethyl]-1-methylpyrazole-3-carbonitrile
CID 164719476
5-[[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]-hydroxymethyl]-1-methylpyrazole-3-carbonitrile
CID 164719489
1-ethyl-4-[[1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl]triazole;(1R)-1-[2-[5-[(1-ethyltriazol-4-yl)methyl]-3-(trifluoromethyl)pyrazol-1-yl]-5-fluorophenyl]ethanol
CID 164975563
5-[[1-[4-fluoro-2-[(1R)-1-hydroxyethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile;5-[[1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile
CID 165063744
5-[[3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-hydroxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]-hydroxymethyl]-1-methylpyrazole-3-carbonitrile
CID 169670694

Frequently Asked Questions

What is the IUPAC name of 5-[[3-chloro-1-[4-fluoro-2-(hydroxymethyl)phenyl]pyrazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile;5-[[3-chloro-1-[4-fluoro-2-[(4-methoxyphenyl)methoxymethyl]phenyl]pyrazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile?
The IUPAC name of 5-[[3-chloro-1-[4-fluoro-2-(hydroxymethyl)phenyl]pyrazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile;5-[[3-chloro-1-[4-fluoro-2-[(4-methoxyphenyl)methoxymethyl]phenyl]pyrazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile (CID 165063042) is 5-[[3-chloro-1-[4-fluoro-2-(hydroxymethyl)phenyl]pyrazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile;5-[[3-chloro-1-[4-fluoro-2-[(4-methoxyphenyl)methoxymethyl]phenyl]pyrazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile.
What is the SMILES notation for 5-[[3-chloro-1-[4-fluoro-2-(hydroxymethyl)phenyl]pyrazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile;5-[[3-chloro-1-[4-fluoro-2-[(4-methoxyphenyl)methoxymethyl]phenyl]pyrazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile?
The canonical SMILES for 5-[[3-chloro-1-[4-fluoro-2-(hydroxymethyl)phenyl]pyrazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile;5-[[3-chloro-1-[4-fluoro-2-[(4-methoxyphenyl)methoxymethyl]phenyl]pyrazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile is COc1ccc(COCc2cc(F)ccc2-n2nc(Cl)cc2Cc2cc(C#N)nn2C)cc1.Cn1nc(C#N)cc1Cc1cc(Cl)nn1-c1ccc(F)cc1CO.
What is the InChIKey of 5-[[3-chloro-1-[4-fluoro-2-(hydroxymethyl)phenyl]pyrazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile;5-[[3-chloro-1-[4-fluoro-2-[(4-methoxyphenyl)methoxymethyl]phenyl]pyrazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile?
The InChIKey is RNDHESPPOICBOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClFN5O2.C16H13ClFN5O/c1-30-20(10-19(13-27)28-30)11-21-12-24(25)29-31(21)23-8-5-18(26)9-17(23)15-33-14-16-3-6-22(32-2)7-4-16;1-22-13(5-12(8-19)20-22)6-14-7-16(17)21-23(14)15-3-2-11(18)4-10(15)9-24/h3-10,12H,11,14-15H2,1-2H3;2-5,7,24H,6,9H2,1H3.
What are the key properties of 5-[[3-chloro-1-[4-fluoro-2-(hydroxymethyl)phenyl]pyrazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile;5-[[3-chloro-1-[4-fluoro-2-[(4-methoxyphenyl)methoxymethyl]phenyl]pyrazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile?
5-[[3-chloro-1-[4-fluoro-2-(hydroxymethyl)phenyl]pyrazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile;5-[[3-chloro-1-[4-fluoro-2-[(4-methoxyphenyl)methoxymethyl]phenyl]pyrazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile has a molecular weight of 811.68 g/mol, XLogP of 6.94, 12 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-chloro-1-[4-fluoro-2-(hydroxymethyl)phenyl]pyrazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile;5-[[3-chloro-1-[4-fluoro-2-[(4-methoxyphenyl)methoxymethyl]phenyl]pyrazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile is sourced from PubChem (CID 165063042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).