N-[(Z)-1-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-3-(2-methylpropylamino)-3-oxoprop-1-en-2-yl]benzamide

C29H27ClN4O2 — CID 2380085

IUPACN-[(Z)-1-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-3-(2-methylpropylamino)-3-oxoprop-1-en-2-yl]benzamide
SMILESCC(C)CNC(=O)/C(=C/c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1)NC(=O)c1ccccc1
InChIInChI=1S/C29H27ClN4O2/c1-20(2)18-31-29(36)26(32-28(35)22-9-5-3-6-10-22)17-23-19-34(25-11-7-4-8-12-25)33-27(23)21-13-15-24(30)16-14-21/h3-17,19-20H,18H2,1-2H3,(H,31,36)(H,32,35)/b26-17-
InChIKeyIUBVAQPQSBGHBT-ONUIUJJFSA-N
MW499.01 g/mol
LogP5.74
Rot. Bonds8

About N-[(Z)-1-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-3-(2-methylpropylamino)-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-1-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-3-(2-methylpropylamino)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 2380085) has the molecular formula C29H27ClN4O2 and a molecular weight of 499.01 g/mol. Its IUPAC name is N-[(Z)-1-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-3-(2-methylpropylamino)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(Z)-1-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-3-(2-methylpropylamino)-3-oxoprop-1-en-2-yl]benzamide
PubChem CID2380085
Molecular FormulaC29H27ClN4O2
Molecular Weight499.01 g/mol
Exact Mass498.18
IUPAC NameN-[(Z)-1-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-3-(2-methylpropylamino)-3-oxoprop-1-en-2-yl]benzamide
SMILESCC(C)CNC(=O)/C(=C/c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1)NC(=O)c1ccccc1
InChIInChI=1S/C29H27ClN4O2/c1-20(2)18-31-29(36)26(32-28(35)22-9-5-3-6-10-22)17-23-19-34(25-11-7-4-8-12-25)33-27(23)21-13-15-24(30)16-14-21/h3-17,19-20H,18H2,1-2H3,(H,31,36)(H,32,35)/b26-17-
InChIKeyIUBVAQPQSBGHBT-ONUIUJJFSA-N
XLogP5.74
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.01
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3,5-dichloro-N-[1-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-3-oxo-3-(pyridin-2-ylmethylamino)prop-1-en-2-yl]benzamide
CID 3587562
2,4-dichloro-N-[1-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 4096397
N-[(Z)-1-(1,3-diphenylpyrazol-4-yl)-3-hydrazinyl-3-oxoprop-1-en-2-yl]benzamide
CID 2302848
2-acetamido-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoic acid
CID 152756141
2,4-dichloro-N-[1-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-3-oxo-3-(prop-2-enylamino)prop-1-en-2-yl]benzamide
CID 5100259
N-[(E)-1-(1,3-diphenylpyrazol-4-yl)-3-oxo-5-phenylpent-1-en-2-yl]benzamide
CID 161312200
1-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-1-methyl-3-(2-methylpropyl)urea
CID 122160112
4-chloro-N-[(E)-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide
CID 6872953
N-[(Z)-1-(1,3-diphenylpyrazol-4-yl)-3-oxo-3-[[(2S)-oxolan-2-yl]methylamino]prop-1-en-2-yl]-4-methoxybenzamide
CID 41042761
(Z)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-[(4-methylphenyl)methyl]prop-2-enamide
CID 17384833
N-[(Z)-3-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-3-oxoprop-1-en-2-yl]benzamide
CID 98143760
(E)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-N-methylprop-2-enamide
CID 2120722

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-3-(2-methylpropylamino)-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(Z)-1-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-3-(2-methylpropylamino)-3-oxoprop-1-en-2-yl]benzamide (CID 2380085) is N-[(Z)-1-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-3-(2-methylpropylamino)-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(Z)-1-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-3-(2-methylpropylamino)-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(Z)-1-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-3-(2-methylpropylamino)-3-oxoprop-1-en-2-yl]benzamide is CC(C)CNC(=O)/C(=C/c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1)NC(=O)c1ccccc1.
What is the InChIKey of N-[(Z)-1-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-3-(2-methylpropylamino)-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is IUBVAQPQSBGHBT-ONUIUJJFSA-N. The full InChI is InChI=1S/C29H27ClN4O2/c1-20(2)18-31-29(36)26(32-28(35)22-9-5-3-6-10-22)17-23-19-34(25-11-7-4-8-12-25)33-27(23)21-13-15-24(30)16-14-21/h3-17,19-20H,18H2,1-2H3,(H,31,36)(H,32,35)/b26-17-.
What are the key properties of N-[(Z)-1-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-3-(2-methylpropylamino)-3-oxoprop-1-en-2-yl]benzamide?
N-[(Z)-1-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-3-(2-methylpropylamino)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 499.01 g/mol, XLogP of 5.74, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-3-(2-methylpropylamino)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 2380085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).