1-[4-[(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoyl]phenyl]-3-propan-2-ylurea

C24H26N4O2 — CID 43071501

IUPAC1-[4-[(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoyl]phenyl]-3-propan-2-ylurea
SMILESCc1nn(-c2ccccc2)c(C)c1/C=C/C(=O)c1ccc(NC(=O)NC(C)C)cc1
InChIInChI=1S/C24H26N4O2/c1-16(2)25-24(30)26-20-12-10-19(11-13-20)23(29)15-14-22-17(3)27-28(18(22)4)21-8-6-5-7-9-21/h5-16H,1-4H3,(H2,25,26,30)/b15-14+
InChIKeyVYVXSFAPQQYHCH-CCEZHUSRSA-N
MW402.50 g/mol
LogP4.92
Rot. Bonds6

About 1-[4-[(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoyl]phenyl]-3-propan-2-ylurea

1-[4-[(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoyl]phenyl]-3-propan-2-ylurea (PubChem CID 43071501) has the molecular formula C24H26N4O2 and a molecular weight of 402.50 g/mol. Its IUPAC name is 1-[4-[(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoyl]phenyl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[4-[(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoyl]phenyl]-3-propan-2-ylurea
PubChem CID43071501
Molecular FormulaC24H26N4O2
Molecular Weight402.50 g/mol
Exact Mass402.21
IUPAC Name1-[4-[(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoyl]phenyl]-3-propan-2-ylurea
SMILESCc1nn(-c2ccccc2)c(C)c1/C=C/C(=O)c1ccc(NC(=O)NC(C)C)cc1
InChIInChI=1S/C24H26N4O2/c1-16(2)25-24(30)26-20-12-10-19(11-13-20)23(29)15-14-22-17(3)27-28(18(22)4)21-8-6-5-7-9-21/h5-16H,1-4H3,(H2,25,26,30)/b15-14+
InChIKeyVYVXSFAPQQYHCH-CCEZHUSRSA-N
XLogP4.92
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 54.92
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

1-[4-[(E)-3-(2-methylphenyl)prop-2-enoyl]phenyl]-3-propan-2-ylurea
CID 43071488
(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(4-methoxyphenyl)prop-2-enamide
CID 26086243
[2-(4-acetamidophenyl)-2-oxoethyl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 8575048
3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enamide
CID 75266589
[(2R)-1-(4-methoxyanilino)-1-oxopropan-2-yl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 8881452
(E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-1-phenylprop-2-en-1-one
CID 6048412
N-[4-[(E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoyl]phenyl]ethanesulfonamide
CID 56528887
(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-(5-methylthiophen-2-yl)prop-2-en-1-one
CID 19555048
N-[4-[(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-oxoprop-1-enyl]phenyl]acetamide
CID 47824633
(E,2Z)-4-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-(phenylhydrazinylidene)but-3-enoic acid
CID 10808475
1-[3-[(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoyl]phenyl]pyrrolidin-2-one
CID 24501752
(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[2-(ethylamino)-2-oxoethyl]prop-2-enamide
CID 9489262

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoyl]phenyl]-3-propan-2-ylurea?
The IUPAC name of 1-[4-[(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoyl]phenyl]-3-propan-2-ylurea (CID 43071501) is 1-[4-[(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoyl]phenyl]-3-propan-2-ylurea.
What is the SMILES notation for 1-[4-[(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoyl]phenyl]-3-propan-2-ylurea?
The canonical SMILES for 1-[4-[(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoyl]phenyl]-3-propan-2-ylurea is Cc1nn(-c2ccccc2)c(C)c1/C=C/C(=O)c1ccc(NC(=O)NC(C)C)cc1.
What is the InChIKey of 1-[4-[(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoyl]phenyl]-3-propan-2-ylurea?
The InChIKey is VYVXSFAPQQYHCH-CCEZHUSRSA-N. The full InChI is InChI=1S/C24H26N4O2/c1-16(2)25-24(30)26-20-12-10-19(11-13-20)23(29)15-14-22-17(3)27-28(18(22)4)21-8-6-5-7-9-21/h5-16H,1-4H3,(H2,25,26,30)/b15-14+.
What are the key properties of 1-[4-[(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoyl]phenyl]-3-propan-2-ylurea?
1-[4-[(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoyl]phenyl]-3-propan-2-ylurea has a molecular weight of 402.50 g/mol, XLogP of 4.92, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoyl]phenyl]-3-propan-2-ylurea is sourced from PubChem (CID 43071501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).