1-[4-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methylamino]phenyl]butan-1-one

C25H24N4O — CID 68722952

IUPAC1-[4-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methylamino]phenyl]butan-1-one
SMILESCCCC(=O)c1ccc(NCc2cn(-c3ccccc3)nc2-c2ccncc2)cc1
InChIInChI=1S/C25H24N4O/c1-2-6-24(30)19-9-11-22(12-10-19)27-17-21-18-29(23-7-4-3-5-8-23)28-25(21)20-13-15-26-16-14-20/h3-5,7-16,18,27H,2,6,17H2,1H3
InChIKeyPTXNALKIHQNIGA-UHFFFAOYSA-N
MW396.49 g/mol
LogP5.53
Rot. Bonds8

About 1-[4-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methylamino]phenyl]butan-1-one

1-[4-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methylamino]phenyl]butan-1-one (PubChem CID 68722952) has the molecular formula C25H24N4O and a molecular weight of 396.49 g/mol. Its IUPAC name is 1-[4-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methylamino]phenyl]butan-1-one.

Molecular Properties

Compound Name1-[4-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methylamino]phenyl]butan-1-one
PubChem CID68722952
Molecular FormulaC25H24N4O
Molecular Weight396.49 g/mol
Exact Mass396.20
IUPAC Name1-[4-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methylamino]phenyl]butan-1-one
SMILESCCCC(=O)c1ccc(NCc2cn(-c3ccccc3)nc2-c2ccncc2)cc1
InChIInChI=1S/C25H24N4O/c1-2-6-24(30)19-9-11-22(12-10-19)27-17-21-18-29(23-7-4-3-5-8-23)28-25(21)20-13-15-26-16-14-20/h3-5,7-16,18,27H,2,6,17H2,1H3
InChIKeyPTXNALKIHQNIGA-UHFFFAOYSA-N
XLogP5.53
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.49
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-methyl-N-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methyl]aniline
CID 53474364
4-[1-(4-carboxyphenyl)-4-[(4-methylanilino)methyl]pyrazol-3-yl]benzoic acid
CID 155808677
4-[4-[(4-methoxyanilino)methyl]-3-phenylpyrazol-1-yl]benzoic acid
CID 155808729
N-[4-[(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methylamino]phenyl]propanamide
CID 154835621
N-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methyl]ethanesulfonamide
CID 48947247
4-[1-(4-carboxyphenyl)-4-[(4-methoxyanilino)methyl]pyrazol-3-yl]benzoic acid
CID 155808884
N-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methyl]isoquinoline-1-carboxamide
CID 52822334
2-phenylmethoxy-N-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methyl]propanamide
CID 49013444
2-(2-methoxyethylamino)-N-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methyl]acetamide;dihydrochloride
CID 119870904
4-[4-[(4-phenoxyanilino)methyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic acid
CID 165416012
N-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methyl]cyclobutanecarboxamide
CID 49013807
N-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 166184200

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methylamino]phenyl]butan-1-one?
The IUPAC name of 1-[4-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methylamino]phenyl]butan-1-one (CID 68722952) is 1-[4-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methylamino]phenyl]butan-1-one.
What is the SMILES notation for 1-[4-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methylamino]phenyl]butan-1-one?
The canonical SMILES for 1-[4-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methylamino]phenyl]butan-1-one is CCCC(=O)c1ccc(NCc2cn(-c3ccccc3)nc2-c2ccncc2)cc1.
What is the InChIKey of 1-[4-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methylamino]phenyl]butan-1-one?
The InChIKey is PTXNALKIHQNIGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O/c1-2-6-24(30)19-9-11-22(12-10-19)27-17-21-18-29(23-7-4-3-5-8-23)28-25(21)20-13-15-26-16-14-20/h3-5,7-16,18,27H,2,6,17H2,1H3.
What are the key properties of 1-[4-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methylamino]phenyl]butan-1-one?
1-[4-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methylamino]phenyl]butan-1-one has a molecular weight of 396.49 g/mol, XLogP of 5.53, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methylamino]phenyl]butan-1-one is sourced from PubChem (CID 68722952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).