5-[(2-fluoro-3-pyridinyl)-hydroxymethyl]-3-methyl-1-phenylpyrazole-4-carbonitrile

C17H13FN4O — CID 175068468

IUPAC5-[(2-fluoro-3-pyridinyl)-hydroxymethyl]-3-methyl-1-phenylpyrazole-4-carbonitrile
SMILESCc1nn(-c2ccccc2)c(C(O)c2cccnc2F)c1C#N
InChIInChI=1S/C17H13FN4O/c1-11-14(10-19)15(16(23)13-8-5-9-20-17(13)18)22(21-11)12-6-3-2-4-7-12/h2-9,16,23H,1H3
InChIKeyACUNBBNMNVEOBI-UHFFFAOYSA-N
MW308.32 g/mol
LogP2.67
Rot. Bonds3

About 5-[(2-fluoro-3-pyridinyl)-hydroxymethyl]-3-methyl-1-phenylpyrazole-4-carbonitrile

5-[(2-fluoro-3-pyridinyl)-hydroxymethyl]-3-methyl-1-phenylpyrazole-4-carbonitrile (PubChem CID 175068468) has the molecular formula C17H13FN4O and a molecular weight of 308.32 g/mol. Its IUPAC name is 5-[(2-fluoro-3-pyridinyl)-hydroxymethyl]-3-methyl-1-phenylpyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-[(2-fluoro-3-pyridinyl)-hydroxymethyl]-3-methyl-1-phenylpyrazole-4-carbonitrile
PubChem CID175068468
Molecular FormulaC17H13FN4O
Molecular Weight308.32 g/mol
Exact Mass308.11
IUPAC Name5-[(2-fluoro-3-pyridinyl)-hydroxymethyl]-3-methyl-1-phenylpyrazole-4-carbonitrile
SMILESCc1nn(-c2ccccc2)c(C(O)c2cccnc2F)c1C#N
InChIInChI=1S/C17H13FN4O/c1-11-14(10-19)15(16(23)13-8-5-9-20-17(13)18)22(21-11)12-6-3-2-4-7-12/h2-9,16,23H,1H3
InChIKeyACUNBBNMNVEOBI-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-fluoro-3-pyridinyl)-hydroxymethyl]-3-methyl-1-phenylpyrazole-4-carbonitrile?
The IUPAC name of 5-[(2-fluoro-3-pyridinyl)-hydroxymethyl]-3-methyl-1-phenylpyrazole-4-carbonitrile (CID 175068468) is 5-[(2-fluoro-3-pyridinyl)-hydroxymethyl]-3-methyl-1-phenylpyrazole-4-carbonitrile.
What is the SMILES notation for 5-[(2-fluoro-3-pyridinyl)-hydroxymethyl]-3-methyl-1-phenylpyrazole-4-carbonitrile?
The canonical SMILES for 5-[(2-fluoro-3-pyridinyl)-hydroxymethyl]-3-methyl-1-phenylpyrazole-4-carbonitrile is Cc1nn(-c2ccccc2)c(C(O)c2cccnc2F)c1C#N.
What is the InChIKey of 5-[(2-fluoro-3-pyridinyl)-hydroxymethyl]-3-methyl-1-phenylpyrazole-4-carbonitrile?
The InChIKey is ACUNBBNMNVEOBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN4O/c1-11-14(10-19)15(16(23)13-8-5-9-20-17(13)18)22(21-11)12-6-3-2-4-7-12/h2-9,16,23H,1H3.
What are the key properties of 5-[(2-fluoro-3-pyridinyl)-hydroxymethyl]-3-methyl-1-phenylpyrazole-4-carbonitrile?
5-[(2-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-[(2-fluoro-3-pyridinyl)-hydroxymethyl]-3-methyl-1-phenylpyrazole-4-carbonitrile is sourced from PubChem (CID 175068468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).