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

C18H16FN5O2 — CID 171529239

IUPAC3-[2-[4-fluoro-2-(1-hydroxyethyl)phenyl]-5-methylpyrazole-3-carbonyl]-1-methylpyrazole-5-carbonitrile
SMILESCc1cc(C(=O)c2cc(C#N)n(C)n2)n(-c2ccc(F)cc2C(C)O)n1
InChIInChI=1S/C18H16FN5O2/c1-10-6-17(18(26)15-8-13(9-20)23(3)22-15)24(21-10)16-5-4-12(19)7-14(16)11(2)25/h4-8,11,25H,1-3H3
InChIKeyPWCSWVDMBVPIJJ-UHFFFAOYSA-N
MW353.36 g/mol
LogP2.21
Rot. Bonds4

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

3-[2-[4-fluoro-2-(1-hydroxyethyl)phenyl]-5-methylpyrazole-3-carbonyl]-1-methylpyrazole-5-carbonitrile (PubChem CID 171529239) has the molecular formula C18H16FN5O2 and a molecular weight of 353.36 g/mol. Its IUPAC name is 3-[2-[4-fluoro-2-(1-hydroxyethyl)phenyl]-5-methylpyrazole-3-carbonyl]-1-methylpyrazole-5-carbonitrile.

Molecular Properties

Compound Name3-[2-[4-fluoro-2-(1-hydroxyethyl)phenyl]-5-methylpyrazole-3-carbonyl]-1-methylpyrazole-5-carbonitrile
PubChem CID171529239
Molecular FormulaC18H16FN5O2
Molecular Weight353.36 g/mol
Exact Mass353.13
IUPAC Name3-[2-[4-fluoro-2-(1-hydroxyethyl)phenyl]-5-methylpyrazole-3-carbonyl]-1-methylpyrazole-5-carbonitrile
SMILESCc1cc(C(=O)c2cc(C#N)n(C)n2)n(-c2ccc(F)cc2C(C)O)n1
InChIInChI=1S/C18H16FN5O2/c1-10-6-17(18(26)15-8-13(9-20)23(3)22-15)24(21-10)16-5-4-12(19)7-14(16)11(2)25/h4-8,11,25H,1-3H3
InChIKeyPWCSWVDMBVPIJJ-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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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-fluoro-2-(1-hydroxyethyl)phenyl]-5-methylpyrazole-3-carbonyl]-1-methylpyrazole-5-carbonitrile?
The IUPAC name of 3-[2-[4-fluoro-2-(1-hydroxyethyl)phenyl]-5-methylpyrazole-3-carbonyl]-1-methylpyrazole-5-carbonitrile (CID 171529239) is 3-[2-[4-fluoro-2-(1-hydroxyethyl)phenyl]-5-methylpyrazole-3-carbonyl]-1-methylpyrazole-5-carbonitrile.
What is the SMILES notation for 3-[2-[4-fluoro-2-(1-hydroxyethyl)phenyl]-5-methylpyrazole-3-carbonyl]-1-methylpyrazole-5-carbonitrile?
The canonical SMILES for 3-[2-[4-fluoro-2-(1-hydroxyethyl)phenyl]-5-methylpyrazole-3-carbonyl]-1-methylpyrazole-5-carbonitrile is Cc1cc(C(=O)c2cc(C#N)n(C)n2)n(-c2ccc(F)cc2C(C)O)n1.
What is the InChIKey of 3-[2-[4-fluoro-2-(1-hydroxyethyl)phenyl]-5-methylpyrazole-3-carbonyl]-1-methylpyrazole-5-carbonitrile?
The InChIKey is PWCSWVDMBVPIJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN5O2/c1-10-6-17(18(26)15-8-13(9-20)23(3)22-15)24(21-10)16-5-4-12(19)7-14(16)11(2)25/h4-8,11,25H,1-3H3.
What are the key properties of 3-[2-[4-fluoro-2-(1-hydroxyethyl)phenyl]-5-methylpyrazole-3-carbonyl]-1-methylpyrazole-5-carbonitrile?
3-[2-[4-fluoro-2-(1-hydroxyethyl)phenyl]-5-methylpyrazole-3-carbonyl]-1-methylpyrazole-5-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 3-[2-[4-fluoro-2-(1-hydroxyethyl)phenyl]-5-methylpyrazole-3-carbonyl]-1-methylpyrazole-5-carbonitrile is sourced from PubChem (CID 171529239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).