5-[(4-chlorophenyl)methyl]-2-[4-(2H-tetrazol-5-yl)-2-pyridinyl]-1H-pyrazol-3-one

C16H12ClN7O — CID 90205101

IUPAC5-[(4-chlorophenyl)methyl]-2-[4-(2H-tetrazol-5-yl)-2-pyridinyl]-1H-pyrazol-3-one
SMILESO=c1cc(Cc2ccc(Cl)cc2)[nH]n1-c1cc(-c2nn[nH]n2)ccn1
InChIInChI=1S/C16H12ClN7O/c17-12-3-1-10(2-4-12)7-13-9-15(25)24(21-13)14-8-11(5-6-18-14)16-19-22-23-20-16/h1-6,8-9,21H,7H2,(H,19,20,22,23)
InChIKeyCRRWQVOTYKUULO-UHFFFAOYSA-N
MW353.77 g/mol
LogP1.98
Rot. Bonds4

About 5-[(4-chlorophenyl)methyl]-2-[4-(2H-tetrazol-5-yl)-2-pyridinyl]-1H-pyrazol-3-one

5-[(4-chlorophenyl)methyl]-2-[4-(2H-tetrazol-5-yl)-2-pyridinyl]-1H-pyrazol-3-one (PubChem CID 90205101) has the molecular formula C16H12ClN7O and a molecular weight of 353.77 g/mol. Its IUPAC name is 5-[(4-chlorophenyl)methyl]-2-[4-(2H-tetrazol-5-yl)-2-pyridinyl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name5-[(4-chlorophenyl)methyl]-2-[4-(2H-tetrazol-5-yl)-2-pyridinyl]-1H-pyrazol-3-one
PubChem CID90205101
Molecular FormulaC16H12ClN7O
Molecular Weight353.77 g/mol
Exact Mass353.08
IUPAC Name5-[(4-chlorophenyl)methyl]-2-[4-(2H-tetrazol-5-yl)-2-pyridinyl]-1H-pyrazol-3-one
SMILESO=c1cc(Cc2ccc(Cl)cc2)[nH]n1-c1cc(-c2nn[nH]n2)ccn1
InChIInChI=1S/C16H12ClN7O/c17-12-3-1-10(2-4-12)7-13-9-15(25)24(21-13)14-8-11(5-6-18-14)16-19-22-23-20-16/h1-6,8-9,21H,7H2,(H,19,20,22,23)
InChIKeyCRRWQVOTYKUULO-UHFFFAOYSA-N
XLogP1.98
TPSA105.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.77
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-chlorophenyl)methyl]-2-[4-(2H-tetrazol-5-yl)-2-pyridinyl]-1H-pyrazol-3-one?
The IUPAC name of 5-[(4-chlorophenyl)methyl]-2-[4-(2H-tetrazol-5-yl)-2-pyridinyl]-1H-pyrazol-3-one (CID 90205101) is 5-[(4-chlorophenyl)methyl]-2-[4-(2H-tetrazol-5-yl)-2-pyridinyl]-1H-pyrazol-3-one.
What is the SMILES notation for 5-[(4-chlorophenyl)methyl]-2-[4-(2H-tetrazol-5-yl)-2-pyridinyl]-1H-pyrazol-3-one?
The canonical SMILES for 5-[(4-chlorophenyl)methyl]-2-[4-(2H-tetrazol-5-yl)-2-pyridinyl]-1H-pyrazol-3-one is O=c1cc(Cc2ccc(Cl)cc2)[nH]n1-c1cc(-c2nn[nH]n2)ccn1.
What is the InChIKey of 5-[(4-chlorophenyl)methyl]-2-[4-(2H-tetrazol-5-yl)-2-pyridinyl]-1H-pyrazol-3-one?
The InChIKey is CRRWQVOTYKUULO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN7O/c17-12-3-1-10(2-4-12)7-13-9-15(25)24(21-13)14-8-11(5-6-18-14)16-19-22-23-20-16/h1-6,8-9,21H,7H2,(H,19,20,22,23).
What are the key properties of 5-[(4-chlorophenyl)methyl]-2-[4-(2H-tetrazol-5-yl)-2-pyridinyl]-1H-pyrazol-3-one?
5-[(4-chlorophenyl)methyl]-2-[4-(2H-tetrazol-5-yl)-2-pyridinyl]-1H-pyrazol-3-one has a molecular weight of 353.77 g/mol, XLogP of 1.98, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chlorophenyl)methyl]-2-[4-(2H-tetrazol-5-yl)-2-pyridinyl]-1H-pyrazol-3-one is sourced from PubChem (CID 90205101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).