1-[[(E)-3-(1,3-diphenylpyrazol-4-yl)prop-2-enoyl]amino]-3-(4-methylphenyl)urea

C26H23N5O2 — CID 156597868

IUPAC1-[[(E)-3-(1,3-diphenylpyrazol-4-yl)prop-2-enoyl]amino]-3-(4-methylphenyl)urea
SMILESCc1ccc(NC(=O)NNC(=O)/C=C/c2cn(-c3ccccc3)nc2-c2ccccc2)cc1
InChIInChI=1S/C26H23N5O2/c1-19-12-15-22(16-13-19)27-26(33)29-28-24(32)17-14-21-18-31(23-10-6-3-7-11-23)30-25(21)20-8-4-2-5-9-20/h2-18H,1H3,(H,28,32)(H2,27,29,33)/b17-14+
InChIKeyDQRRDKXCMZCGKK-SAPNQHFASA-N
MW437.50 g/mol
LogP4.71
Rot. Bonds5

About 1-[[(E)-3-(1,3-diphenylpyrazol-4-yl)prop-2-enoyl]amino]-3-(4-methylphenyl)urea

1-[[(E)-3-(1,3-diphenylpyrazol-4-yl)prop-2-enoyl]amino]-3-(4-methylphenyl)urea (PubChem CID 156597868) has the molecular formula C26H23N5O2 and a molecular weight of 437.50 g/mol. Its IUPAC name is 1-[[(E)-3-(1,3-diphenylpyrazol-4-yl)prop-2-enoyl]amino]-3-(4-methylphenyl)urea.

Molecular Properties

Compound Name1-[[(E)-3-(1,3-diphenylpyrazol-4-yl)prop-2-enoyl]amino]-3-(4-methylphenyl)urea
PubChem CID156597868
Molecular FormulaC26H23N5O2
Molecular Weight437.50 g/mol
Exact Mass437.19
IUPAC Name1-[[(E)-3-(1,3-diphenylpyrazol-4-yl)prop-2-enoyl]amino]-3-(4-methylphenyl)urea
SMILESCc1ccc(NC(=O)NNC(=O)/C=C/c2cn(-c3ccccc3)nc2-c2ccccc2)cc1
InChIInChI=1S/C26H23N5O2/c1-19-12-15-22(16-13-19)27-26(33)29-28-24(32)17-14-21-18-31(23-10-6-3-7-11-23)30-25(21)20-8-4-2-5-9-20/h2-18H,1H3,(H,28,32)(H2,27,29,33)/b17-14+
InChIKeyDQRRDKXCMZCGKK-SAPNQHFASA-N
XLogP4.71
TPSA88.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 54.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-bromophenyl)-3-[[(E)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enoyl]amino]urea
CID 162396028
(E)-N-(3,5-dimethylphenyl)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
CID 2558829
(Z)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enoic acid
CID 2282682
3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-N-pentan-3-ylprop-2-enamide
CID 5206073
3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-1-phenylprop-2-en-1-one
CID 5064210
(E)-3-[1,3-bis(4-methylphenyl)pyrazol-4-yl]-1-phenylprop-2-en-1-one
CID 118734043
(E)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-N-(3-sulfamoylphenyl)prop-2-enamide
CID 6235662
3-(1,3-diphenylpyrazol-4-yl)-N-(phenylcarbamothioyl)prop-2-enamide
CID 3645403
methyl 4-[3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoylamino]benzoate
CID 3313273
phenyl (Z)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 2423672
(E)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-N-methylprop-2-enamide
CID 2120722
(E)-3-(1,3-diphenylpyrazol-4-yl)-N-(3-methylsulfonylphenyl)prop-2-enamide
CID 27334682

Frequently Asked Questions

What is the IUPAC name of 1-[[(E)-3-(1,3-diphenylpyrazol-4-yl)prop-2-enoyl]amino]-3-(4-methylphenyl)urea?
The IUPAC name of 1-[[(E)-3-(1,3-diphenylpyrazol-4-yl)prop-2-enoyl]amino]-3-(4-methylphenyl)urea (CID 156597868) is 1-[[(E)-3-(1,3-diphenylpyrazol-4-yl)prop-2-enoyl]amino]-3-(4-methylphenyl)urea.
What is the SMILES notation for 1-[[(E)-3-(1,3-diphenylpyrazol-4-yl)prop-2-enoyl]amino]-3-(4-methylphenyl)urea?
The canonical SMILES for 1-[[(E)-3-(1,3-diphenylpyrazol-4-yl)prop-2-enoyl]amino]-3-(4-methylphenyl)urea is Cc1ccc(NC(=O)NNC(=O)/C=C/c2cn(-c3ccccc3)nc2-c2ccccc2)cc1.
What is the InChIKey of 1-[[(E)-3-(1,3-diphenylpyrazol-4-yl)prop-2-enoyl]amino]-3-(4-methylphenyl)urea?
The InChIKey is DQRRDKXCMZCGKK-SAPNQHFASA-N. The full InChI is InChI=1S/C26H23N5O2/c1-19-12-15-22(16-13-19)27-26(33)29-28-24(32)17-14-21-18-31(23-10-6-3-7-11-23)30-25(21)20-8-4-2-5-9-20/h2-18H,1H3,(H,28,32)(H2,27,29,33)/b17-14+.
What are the key properties of 1-[[(E)-3-(1,3-diphenylpyrazol-4-yl)prop-2-enoyl]amino]-3-(4-methylphenyl)urea?
1-[[(E)-3-(1,3-diphenylpyrazol-4-yl)prop-2-enoyl]amino]-3-(4-methylphenyl)urea has a molecular weight of 437.50 g/mol, XLogP of 4.71, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(E)-3-(1,3-diphenylpyrazol-4-yl)prop-2-enoyl]amino]-3-(4-methylphenyl)urea is sourced from PubChem (CID 156597868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).