(Z)-4-(4-chlorophenyl)-2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-4-oxobut-2-enoate

C21H17ClN3O4- — CID 7434966

IUPAC(Z)-4-(4-chlorophenyl)-2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-4-oxobut-2-enoate
SMILESCc1c(N/C(=C\C(=O)c2ccc(Cl)cc2)C(=O)[O-])c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C21H18ClN3O4/c1-13-19(20(27)25(24(13)2)16-6-4-3-5-7-16)23-17(21(28)29)12-18(26)14-8-10-15(22)11-9-14/h3-12,23H,1-2H3,(H,28,29)/p-1/b17-12-
InChIKeyDNCNUAQOCZVIGE-ATVHPVEESA-M
MW410.84 g/mol
LogP2.07
Rot. Bonds6

About (Z)-4-(4-chlorophenyl)-2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-4-oxobut-2-enoate

(Z)-4-(4-chlorophenyl)-2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-4-oxobut-2-enoate (PubChem CID 7434966) has the molecular formula C21H17ClN3O4- and a molecular weight of 410.84 g/mol. Its IUPAC name is (Z)-4-(4-chlorophenyl)-2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-4-oxobut-2-enoate.

Molecular Properties

Compound Name(Z)-4-(4-chlorophenyl)-2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-4-oxobut-2-enoate
PubChem CID7434966
Molecular FormulaC21H17ClN3O4-
Molecular Weight410.84 g/mol
Exact Mass410.09
IUPAC Name(Z)-4-(4-chlorophenyl)-2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-4-oxobut-2-enoate
SMILESCc1c(N/C(=C\C(=O)c2ccc(Cl)cc2)C(=O)[O-])c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C21H18ClN3O4/c1-13-19(20(27)25(24(13)2)16-6-4-3-5-7-16)23-17(21(28)29)12-18(26)14-8-10-15(22)11-9-14/h3-12,23H,1-2H3,(H,28,29)/p-1/b17-12-
InChIKeyDNCNUAQOCZVIGE-ATVHPVEESA-M
XLogP2.07
TPSA96.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.84
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (Z)-4-(4-chlorophenyl)-2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-4-oxobut-2-enoate with MolForge

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Related Compounds

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2,2,2-trichloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide
CID 818335
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)but-2-enamide
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Frequently Asked Questions

What is the IUPAC name of (Z)-4-(4-chlorophenyl)-2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-4-oxobut-2-enoate?
The IUPAC name of (Z)-4-(4-chlorophenyl)-2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-4-oxobut-2-enoate (CID 7434966) is (Z)-4-(4-chlorophenyl)-2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-4-oxobut-2-enoate.
What is the SMILES notation for (Z)-4-(4-chlorophenyl)-2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-4-oxobut-2-enoate?
The canonical SMILES for (Z)-4-(4-chlorophenyl)-2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-4-oxobut-2-enoate is Cc1c(N/C(=C\C(=O)c2ccc(Cl)cc2)C(=O)[O-])c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of (Z)-4-(4-chlorophenyl)-2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-4-oxobut-2-enoate?
The InChIKey is DNCNUAQOCZVIGE-ATVHPVEESA-M. The full InChI is InChI=1S/C21H18ClN3O4/c1-13-19(20(27)25(24(13)2)16-6-4-3-5-7-16)23-17(21(28)29)12-18(26)14-8-10-15(22)11-9-14/h3-12,23H,1-2H3,(H,28,29)/p-1/b17-12-.
What are the key properties of (Z)-4-(4-chlorophenyl)-2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-4-oxobut-2-enoate?
(Z)-4-(4-chlorophenyl)-2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-4-oxobut-2-enoate has a molecular weight of 410.84 g/mol, XLogP of 2.07, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(4-chlorophenyl)-2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-4-oxobut-2-enoate is sourced from PubChem (CID 7434966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).