5-[(5-fluoro-3-pyridinyl)-hydroxymethyl]-3-methyl-1-phenylpyrazole-4-carbonitrile

C17H13FN4O — CID 175068264

IUPAC5-[(5-fluoro-3-pyridinyl)-hydroxymethyl]-3-methyl-1-phenylpyrazole-4-carbonitrile
SMILESCc1nn(-c2ccccc2)c(C(O)c2cncc(F)c2)c1C#N
InChIInChI=1S/C17H13FN4O/c1-11-15(8-19)16(17(23)12-7-13(18)10-20-9-12)22(21-11)14-5-3-2-4-6-14/h2-7,9-10,17,23H,1H3
InChIKeyPPSAWRXAOFWGHA-UHFFFAOYSA-N
MW308.32 g/mol
LogP2.67
Rot. Bonds3

About 5-[(5-fluoro-3-pyridinyl)-hydroxymethyl]-3-methyl-1-phenylpyrazole-4-carbonitrile

5-[(5-fluoro-3-pyridinyl)-hydroxymethyl]-3-methyl-1-phenylpyrazole-4-carbonitrile (PubChem CID 175068264) has the molecular formula C17H13FN4O and a molecular weight of 308.32 g/mol. Its IUPAC name is 5-[(5-fluoro-3-pyridinyl)-hydroxymethyl]-3-methyl-1-phenylpyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-[(5-fluoro-3-pyridinyl)-hydroxymethyl]-3-methyl-1-phenylpyrazole-4-carbonitrile
PubChem CID175068264
Molecular FormulaC17H13FN4O
Molecular Weight308.32 g/mol
Exact Mass308.11
IUPAC Name5-[(5-fluoro-3-pyridinyl)-hydroxymethyl]-3-methyl-1-phenylpyrazole-4-carbonitrile
SMILESCc1nn(-c2ccccc2)c(C(O)c2cncc(F)c2)c1C#N
InChIInChI=1S/C17H13FN4O/c1-11-15(8-19)16(17(23)12-7-13(18)10-20-9-12)22(21-11)14-5-3-2-4-6-14/h2-7,9-10,17,23H,1H3
InChIKeyPPSAWRXAOFWGHA-UHFFFAOYSA-N
XLogP2.67
TPSA74.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.32
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(5-fluoro-3-pyridinyl)-hydroxymethyl]-3-methyl-1-phenylpyrazole-4-carbonitrile?
The IUPAC name of 5-[(5-fluoro-3-pyridinyl)-hydroxymethyl]-3-methyl-1-phenylpyrazole-4-carbonitrile (CID 175068264) is 5-[(5-fluoro-3-pyridinyl)-hydroxymethyl]-3-methyl-1-phenylpyrazole-4-carbonitrile.
What is the SMILES notation for 5-[(5-fluoro-3-pyridinyl)-hydroxymethyl]-3-methyl-1-phenylpyrazole-4-carbonitrile?
The canonical SMILES for 5-[(5-fluoro-3-pyridinyl)-hydroxymethyl]-3-methyl-1-phenylpyrazole-4-carbonitrile is Cc1nn(-c2ccccc2)c(C(O)c2cncc(F)c2)c1C#N.
What is the InChIKey of 5-[(5-fluoro-3-pyridinyl)-hydroxymethyl]-3-methyl-1-phenylpyrazole-4-carbonitrile?
The InChIKey is PPSAWRXAOFWGHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN4O/c1-11-15(8-19)16(17(23)12-7-13(18)10-20-9-12)22(21-11)14-5-3-2-4-6-14/h2-7,9-10,17,23H,1H3.
What are the key properties of 5-[(5-fluoro-3-pyridinyl)-hydroxymethyl]-3-methyl-1-phenylpyrazole-4-carbonitrile?
5-[(5-fluoro-3-pyridinyl)-hydroxymethyl]-3-methyl-1-phenylpyrazole-4-carbonitrile has a molecular weight of 308.32 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-fluoro-3-pyridinyl)-hydroxymethyl]-3-methyl-1-phenylpyrazole-4-carbonitrile is sourced from PubChem (CID 175068264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).