5-[2-[4-fluoro-2-(1-hydroxyethyl)phenyl]-5-methylpyrazole-3-carbonyl]-1-methylpyrazole-3-carbonitrile

C18H16FN5O2 — CID 171529474

IUPAC5-[2-[4-fluoro-2-(1-hydroxyethyl)phenyl]-5-methylpyrazole-3-carbonyl]-1-methylpyrazole-3-carbonitrile
SMILESCc1cc(C(=O)c2cc(C#N)nn2C)n(-c2ccc(F)cc2C(C)O)n1
InChIInChI=1S/C18H16FN5O2/c1-10-6-17(18(26)16-8-13(9-20)22-23(16)3)24(21-10)15-5-4-12(19)7-14(15)11(2)25/h4-8,11,25H,1-3H3
InChIKeyZLNAUOGEEMDLQS-UHFFFAOYSA-N
MW353.36 g/mol
LogP2.21
Rot. Bonds4

About 5-[2-[4-fluoro-2-(1-hydroxyethyl)phenyl]-5-methylpyrazole-3-carbonyl]-1-methylpyrazole-3-carbonitrile

5-[2-[4-fluoro-2-(1-hydroxyethyl)phenyl]-5-methylpyrazole-3-carbonyl]-1-methylpyrazole-3-carbonitrile (PubChem CID 171529474) has the molecular formula C18H16FN5O2 and a molecular weight of 353.36 g/mol. Its IUPAC name is 5-[2-[4-fluoro-2-(1-hydroxyethyl)phenyl]-5-methylpyrazole-3-carbonyl]-1-methylpyrazole-3-carbonitrile.

Molecular Properties

Compound Name5-[2-[4-fluoro-2-(1-hydroxyethyl)phenyl]-5-methylpyrazole-3-carbonyl]-1-methylpyrazole-3-carbonitrile
PubChem CID171529474
Molecular FormulaC18H16FN5O2
Molecular Weight353.36 g/mol
Exact Mass353.13
IUPAC Name5-[2-[4-fluoro-2-(1-hydroxyethyl)phenyl]-5-methylpyrazole-3-carbonyl]-1-methylpyrazole-3-carbonitrile
SMILESCc1cc(C(=O)c2cc(C#N)nn2C)n(-c2ccc(F)cc2C(C)O)n1
InChIInChI=1S/C18H16FN5O2/c1-10-6-17(18(26)16-8-13(9-20)22-23(16)3)24(21-10)15-5-4-12(19)7-14(15)11(2)25/h4-8,11,25H,1-3H3
InChIKeyZLNAUOGEEMDLQS-UHFFFAOYSA-N
XLogP2.21
TPSA96.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.36
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[3-[3-[5-[(2,3-Dimethylcyclohepta-1,4,6-trien-1-yl)-hydroxymethyl]-2-fluorophenyl]-2-methylbutanoyl]-1-methyl-5-(trifluoromethyl)pyrazol-2-ium-2-yl]benzonitrile
CID 123446515
3-[1-Ethyl-3-[3-[3-[hydroxy(phenyl)methyl]phenyl]-2-methylbutanoyl]-5-(trifluoromethyl)pyrazol-2-ium-2-yl]benzonitrile
CID 123614315
3-[5-[2-[3-[Hydroxy(phenyl)methyl]anilino]acetyl]-3-(trifluoromethyl)pyrazol-1-yl]benzonitrile
CID 156421384
1-(5-cyanocyclohexa-1,3-dien-1-yl)-N-[2-fluoro-6-[(2E,4Z)-1-hydroxy-2-methylhepta-2,4,6-trienyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 163758867
5-[[3-chloro-1-[4-fluoro-2-[(1R)-1-hydroxyethyl]phenyl]pyrazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile
CID 163813146
(1R)-1-[2-[5-[[3-(2,2-difluoroethyl)-1-methylpyrazol-5-yl]methyl]-3-(difluoromethyl)pyrazol-1-yl]-5-fluorophenyl]ethanol
CID 164718834
3-[2-[2-(1,3-Dioxolan-2-yl)-4-fluorophenyl]pyrazole-3-carbonyl]-1-methylpyrazole-5-carbonitrile
CID 164718908
5-[[2-[4-Fluoro-2-(1-hydroxyethyl)phenyl]-5-methylpyrazol-3-yl]methyl]-1-methylpyrazole-3-carbonitrile
CID 164718925
[5-(cyclopropylmethyl)-1-methylpyrazol-3-yl]-[2-[4-fluoro-2-[(1R)-1-hydroxyethyl]phenyl]pyrazol-3-yl]methanone
CID 164718938
(5-Bromo-1-ethylpyrazol-4-yl)-[2-[4-fluoro-2-(1-hydroxyethyl)phenyl]pyrazol-3-yl]methanone
CID 164718954
5-[[1-[4-fluoro-2-[(1R)-1-hydroxyethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile
CID 164718964
(1-Ethylpyrazol-4-yl)-[3-fluoro-1-[4-fluoro-2-(1-hydroxyethyl)phenyl]pyrazol-5-yl]methanone
CID 164719011

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-fluoro-2-(1-hydroxyethyl)phenyl]-5-methylpyrazole-3-carbonyl]-1-methylpyrazole-3-carbonitrile?
The IUPAC name of 5-[2-[4-fluoro-2-(1-hydroxyethyl)phenyl]-5-methylpyrazole-3-carbonyl]-1-methylpyrazole-3-carbonitrile (CID 171529474) is 5-[2-[4-fluoro-2-(1-hydroxyethyl)phenyl]-5-methylpyrazole-3-carbonyl]-1-methylpyrazole-3-carbonitrile.
What is the SMILES notation for 5-[2-[4-fluoro-2-(1-hydroxyethyl)phenyl]-5-methylpyrazole-3-carbonyl]-1-methylpyrazole-3-carbonitrile?
The canonical SMILES for 5-[2-[4-fluoro-2-(1-hydroxyethyl)phenyl]-5-methylpyrazole-3-carbonyl]-1-methylpyrazole-3-carbonitrile is Cc1cc(C(=O)c2cc(C#N)nn2C)n(-c2ccc(F)cc2C(C)O)n1.
What is the InChIKey of 5-[2-[4-fluoro-2-(1-hydroxyethyl)phenyl]-5-methylpyrazole-3-carbonyl]-1-methylpyrazole-3-carbonitrile?
The InChIKey is ZLNAUOGEEMDLQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN5O2/c1-10-6-17(18(26)16-8-13(9-20)22-23(16)3)24(21-10)15-5-4-12(19)7-14(15)11(2)25/h4-8,11,25H,1-3H3.
What are the key properties of 5-[2-[4-fluoro-2-(1-hydroxyethyl)phenyl]-5-methylpyrazole-3-carbonyl]-1-methylpyrazole-3-carbonitrile?
5-[2-[4-fluoro-2-(1-hydroxyethyl)phenyl]-5-methylpyrazole-3-carbonyl]-1-methylpyrazole-3-carbonitrile has a molecular weight of 353.36 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-fluoro-2-(1-hydroxyethyl)phenyl]-5-methylpyrazole-3-carbonyl]-1-methylpyrazole-3-carbonitrile is sourced from PubChem (CID 171529474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).