2-[4-(dihydroxymethyl)pyrazol-1-yl]-5-(4-fluoro-2-methoxyphenyl)pyridine-4-carbonitrile

C17H13FN4O3 — CID 129015311

IUPAC2-[4-(dihydroxymethyl)pyrazol-1-yl]-5-(4-fluoro-2-methoxyphenyl)pyridine-4-carbonitrile
SMILESCOc1cc(F)ccc1-c1cnc(-n2cc(C(O)O)cn2)cc1C#N
InChIInChI=1S/C17H13FN4O3/c1-25-15-5-12(18)2-3-13(15)14-8-20-16(4-10(14)6-19)22-9-11(7-21-22)17(23)24/h2-5,7-9,17,23-24H,1H3
InChIKeyLJNHMOUKWLWDAE-UHFFFAOYSA-N
MW340.31 g/mol
LogP1.94
Rot. Bonds4

About 2-[4-(dihydroxymethyl)pyrazol-1-yl]-5-(4-fluoro-2-methoxyphenyl)pyridine-4-carbonitrile

2-[4-(dihydroxymethyl)pyrazol-1-yl]-5-(4-fluoro-2-methoxyphenyl)pyridine-4-carbonitrile (PubChem CID 129015311) has the molecular formula C17H13FN4O3 and a molecular weight of 340.31 g/mol. Its IUPAC name is 2-[4-(dihydroxymethyl)pyrazol-1-yl]-5-(4-fluoro-2-methoxyphenyl)pyridine-4-carbonitrile.

Molecular Properties

Compound Name2-[4-(dihydroxymethyl)pyrazol-1-yl]-5-(4-fluoro-2-methoxyphenyl)pyridine-4-carbonitrile
PubChem CID129015311
Molecular FormulaC17H13FN4O3
Molecular Weight340.31 g/mol
Exact Mass340.10
IUPAC Name2-[4-(dihydroxymethyl)pyrazol-1-yl]-5-(4-fluoro-2-methoxyphenyl)pyridine-4-carbonitrile
SMILESCOc1cc(F)ccc1-c1cnc(-n2cc(C(O)O)cn2)cc1C#N
InChIInChI=1S/C17H13FN4O3/c1-25-15-5-12(18)2-3-13(15)14-8-20-16(4-10(14)6-19)22-9-11(7-21-22)17(23)24/h2-5,7-9,17,23-24H,1H3
InChIKeyLJNHMOUKWLWDAE-UHFFFAOYSA-N
XLogP1.94
TPSA104.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.31
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(dihydroxymethyl)pyrazol-1-yl]-5-(4-fluoro-2-methoxyphenyl)pyridine-4-carbonitrile?
The IUPAC name of 2-[4-(dihydroxymethyl)pyrazol-1-yl]-5-(4-fluoro-2-methoxyphenyl)pyridine-4-carbonitrile (CID 129015311) is 2-[4-(dihydroxymethyl)pyrazol-1-yl]-5-(4-fluoro-2-methoxyphenyl)pyridine-4-carbonitrile.
What is the SMILES notation for 2-[4-(dihydroxymethyl)pyrazol-1-yl]-5-(4-fluoro-2-methoxyphenyl)pyridine-4-carbonitrile?
The canonical SMILES for 2-[4-(dihydroxymethyl)pyrazol-1-yl]-5-(4-fluoro-2-methoxyphenyl)pyridine-4-carbonitrile is COc1cc(F)ccc1-c1cnc(-n2cc(C(O)O)cn2)cc1C#N.
What is the InChIKey of 2-[4-(dihydroxymethyl)pyrazol-1-yl]-5-(4-fluoro-2-methoxyphenyl)pyridine-4-carbonitrile?
The InChIKey is LJNHMOUKWLWDAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN4O3/c1-25-15-5-12(18)2-3-13(15)14-8-20-16(4-10(14)6-19)22-9-11(7-21-22)17(23)24/h2-5,7-9,17,23-24H,1H3.
What are the key properties of 2-[4-(dihydroxymethyl)pyrazol-1-yl]-5-(4-fluoro-2-methoxyphenyl)pyridine-4-carbonitrile?
2-[4-(dihydroxymethyl)pyrazol-1-yl]-5-(4-fluoro-2-methoxyphenyl)pyridine-4-carbonitrile has a molecular weight of 340.31 g/mol, XLogP of 1.94, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dihydroxymethyl)pyrazol-1-yl]-5-(4-fluoro-2-methoxyphenyl)pyridine-4-carbonitrile is sourced from PubChem (CID 129015311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).