3-[(1,3-diphenylpyrazol-5-yl)amino]-1-(4-methylphenyl)prop-2-en-1-one

C25H21N3O — CID 164609049

IUPAC3-[(1,3-diphenylpyrazol-5-yl)amino]-1-(4-methylphenyl)prop-2-en-1-one
SMILESCc1ccc(C(=O)C=CNc2cc(-c3ccccc3)nn2-c2ccccc2)cc1
InChIInChI=1S/C25H21N3O/c1-19-12-14-21(15-13-19)24(29)16-17-26-25-18-23(20-8-4-2-5-9-20)27-28(25)22-10-6-3-7-11-22/h2-18,26H,1H3
InChIKeyOXPCJRJHJOIZQD-UHFFFAOYSA-N
MW379.46 g/mol
LogP5.66
Rot. Bonds6

About 3-[(1,3-diphenylpyrazol-5-yl)amino]-1-(4-methylphenyl)prop-2-en-1-one

3-[(1,3-diphenylpyrazol-5-yl)amino]-1-(4-methylphenyl)prop-2-en-1-one (PubChem CID 164609049) has the molecular formula C25H21N3O and a molecular weight of 379.46 g/mol. Its IUPAC name is 3-[(1,3-diphenylpyrazol-5-yl)amino]-1-(4-methylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name3-[(1,3-diphenylpyrazol-5-yl)amino]-1-(4-methylphenyl)prop-2-en-1-one
PubChem CID164609049
Molecular FormulaC25H21N3O
Molecular Weight379.46 g/mol
Exact Mass379.17
IUPAC Name3-[(1,3-diphenylpyrazol-5-yl)amino]-1-(4-methylphenyl)prop-2-en-1-one
SMILESCc1ccc(C(=O)C=CNc2cc(-c3ccccc3)nn2-c2ccccc2)cc1
InChIInChI=1S/C25H21N3O/c1-19-12-14-21(15-13-19)24(29)16-17-26-25-18-23(20-8-4-2-5-9-20)27-28(25)22-10-6-3-7-11-22/h2-18,26H,1H3
InChIKeyOXPCJRJHJOIZQD-UHFFFAOYSA-N
XLogP5.66
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.46
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-cyano-N-(1,3-diphenyl-1H-pyrazol-5-yl)benzamide
CID 11245456
SR-318
CID 139030333
N-(1,3-diphenyl-1H-pyrazol-5-yl)benzamide
CID 4156919
4-cyano-N-(1,3-diphenyl-1H-pyrazol-5-yl)benzamide
CID 11574130
N-(1-methyl-3-phenylpyrazol-5-yl)benzamide
CID 2814962
(5-amino-1-(4-fluorophenyl)-1H-pyrazol-4-yl)(phenyl)methanone
CID 11565393
5-Amino-4-[3-(2-aminoethyl)benzoyl]-1-(4-fluorophenyl)pyrazole
CID 11566683
4-benzoyl-1-(2-fluorophenyl)-1H-pyrazol-5-amine
CID 11673569
4-benzoyl-1-(2-methylphenyl)-1H-pyrazol-5-amine
CID 11716060
(5-amino-1-phenyl-1H-pyrazol-4-yl)phenylmethanone
CID 15311937
N-[1-(3-fluorophenyl)-3-methyl-1H-pyrazol-5-yl]-2-methylbenzamide
CID 1508258
n-(1,3-Diphenyl-1h-pyrazol-5-yl)-4-fluorobenzamide
CID 11164167

Frequently Asked Questions

What is the IUPAC name of 3-[(1,3-diphenylpyrazol-5-yl)amino]-1-(4-methylphenyl)prop-2-en-1-one?
The IUPAC name of 3-[(1,3-diphenylpyrazol-5-yl)amino]-1-(4-methylphenyl)prop-2-en-1-one (CID 164609049) is 3-[(1,3-diphenylpyrazol-5-yl)amino]-1-(4-methylphenyl)prop-2-en-1-one.
What is the SMILES notation for 3-[(1,3-diphenylpyrazol-5-yl)amino]-1-(4-methylphenyl)prop-2-en-1-one?
The canonical SMILES for 3-[(1,3-diphenylpyrazol-5-yl)amino]-1-(4-methylphenyl)prop-2-en-1-one is Cc1ccc(C(=O)C=CNc2cc(-c3ccccc3)nn2-c2ccccc2)cc1.
What is the InChIKey of 3-[(1,3-diphenylpyrazol-5-yl)amino]-1-(4-methylphenyl)prop-2-en-1-one?
The InChIKey is OXPCJRJHJOIZQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O/c1-19-12-14-21(15-13-19)24(29)16-17-26-25-18-23(20-8-4-2-5-9-20)27-28(25)22-10-6-3-7-11-22/h2-18,26H,1H3.
What are the key properties of 3-[(1,3-diphenylpyrazol-5-yl)amino]-1-(4-methylphenyl)prop-2-en-1-one?
3-[(1,3-diphenylpyrazol-5-yl)amino]-1-(4-methylphenyl)prop-2-en-1-one has a molecular weight of 379.46 g/mol, XLogP of 5.66, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,3-diphenylpyrazol-5-yl)amino]-1-(4-methylphenyl)prop-2-en-1-one is sourced from PubChem (CID 164609049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).