4-[(4-chlorophenyl)-(pyridin-2-ylamino)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one

C23H21ClN4O — CID 2952755

IUPAC4-[(4-chlorophenyl)-(pyridin-2-ylamino)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCc1c(C(Nc2ccccn2)c2ccc(Cl)cc2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C23H21ClN4O/c1-16-21(23(29)28(27(16)2)19-8-4-3-5-9-19)22(17-11-13-18(24)14-12-17)26-20-10-6-7-15-25-20/h3-15,22H,1-2H3,(H,25,26)
InChIKeyHRSQQSTVOBXDHC-UHFFFAOYSA-N
MW404.90 g/mol
LogP4.73
Rot. Bonds5

About 4-[(4-chlorophenyl)-(pyridin-2-ylamino)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one

4-[(4-chlorophenyl)-(pyridin-2-ylamino)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one (PubChem CID 2952755) has the molecular formula C23H21ClN4O and a molecular weight of 404.90 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)-(pyridin-2-ylamino)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name4-[(4-chlorophenyl)-(pyridin-2-ylamino)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one
PubChem CID2952755
Molecular FormulaC23H21ClN4O
Molecular Weight404.90 g/mol
Exact Mass404.14
IUPAC Name4-[(4-chlorophenyl)-(pyridin-2-ylamino)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCc1c(C(Nc2ccccn2)c2ccc(Cl)cc2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C23H21ClN4O/c1-16-21(23(29)28(27(16)2)19-8-4-3-5-9-19)22(17-11-13-18(24)14-12-17)26-20-10-6-7-15-25-20/h3-15,22H,1-2H3,(H,25,26)
InChIKeyHRSQQSTVOBXDHC-UHFFFAOYSA-N
XLogP4.73
TPSA51.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.90
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)-(pyridin-2-ylamino)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one?
The IUPAC name of 4-[(4-chlorophenyl)-(pyridin-2-ylamino)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one (CID 2952755) is 4-[(4-chlorophenyl)-(pyridin-2-ylamino)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one.
What is the SMILES notation for 4-[(4-chlorophenyl)-(pyridin-2-ylamino)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one?
The canonical SMILES for 4-[(4-chlorophenyl)-(pyridin-2-ylamino)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one is Cc1c(C(Nc2ccccn2)c2ccc(Cl)cc2)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 4-[(4-chlorophenyl)-(pyridin-2-ylamino)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one?
The InChIKey is HRSQQSTVOBXDHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN4O/c1-16-21(23(29)28(27(16)2)19-8-4-3-5-9-19)22(17-11-13-18(24)14-12-17)26-20-10-6-7-15-25-20/h3-15,22H,1-2H3,(H,25,26).
What are the key properties of 4-[(4-chlorophenyl)-(pyridin-2-ylamino)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one?
4-[(4-chlorophenyl)-(pyridin-2-ylamino)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one has a molecular weight of 404.90 g/mol, XLogP of 4.73, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)-(pyridin-2-ylamino)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 2952755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).