(E)-1-(2-amino-4-methylphenyl)-4-(1-methylpyrazol-4-yl)but-3-en-2-one;(E)-1-(2-amino-4-methylphenyl)-4-[1-(2-phenoxyethyl)pyrazol-4-yl]but-3-en-2-one;(E)-1-(2-amino-4-methylphenyl)-4-[1-[(E)-3-phenylprop-2-enyl]pyrazol-4-yl]but-3-en-2-one

C60H63N9O4 — CID 158005518

IUPAC(E)-1-(2-amino-4-methylphenyl)-4-(1-methylpyrazol-4-yl)but-3-en-2-one;(E)-1-(2-amino-4-methylphenyl)-4-[1-(2-phenoxyethyl)pyrazol-4-yl]but-3-en-2-one;(E)-1-(2-amino-4-methylphenyl)-4-[1-[(E)-3-phenylprop-2-enyl]pyrazol-4-yl]but-3-en-2-one
SMILESCc1ccc(CC(=O)/C=C/c2cnn(C)c2)c(N)c1.Cc1ccc(CC(=O)/C=C/c2cnn(C/C=C/c3ccccc3)c2)c(N)c1.Cc1ccc(CC(=O)/C=C/c2cnn(CCOc3ccccc3)c2)c(N)c1
InChIInChI=1S/C23H23N3O.C22H23N3O2.C15H17N3O/c1-18-9-11-21(23(24)14-18)15-22(27)12-10-20-16-25-26(17-20)13-5-8-19-6-3-2-4-7-19;1-17-7-9-19(22(23)13-17)14-20(26)10-8-18-15-24-25(16-18)11-12-27-21-5-3-2-4-6-21;1-11-3-5-13(15(16)7-11)8-14(19)6-4-12-9-17-18(2)10-12/h2-12,14,16-17H,13,15,24H2,1H3;2-10,13,15-16H,11-12,14,23H2,1H3;3-7,9-10H,8,16H2,1-2H3/b8-5+,12-10+;10-8+;6-4+
InChIKeyFEGACQUXZMTTJC-RUVMXRHASA-N
MW974.22 g/mol
LogP10.13
Rot. Bonds19

About (E)-1-(2-amino-4-methylphenyl)-4-(1-methylpyrazol-4-yl)but-3-en-2-one;(E)-1-(2-amino-4-methylphenyl)-4-[1-(2-phenoxyethyl)pyrazol-4-yl]but-3-en-2-one;(E)-1-(2-amino-4-methylphenyl)-4-[1-[(E)-3-phenylprop-2-enyl]pyrazol-4-yl]but-3-en-2-one

(E)-1-(2-amino-4-methylphenyl)-4-(1-methylpyrazol-4-yl)but-3-en-2-one;(E)-1-(2-amino-4-methylphenyl)-4-[1-(2-phenoxyethyl)pyrazol-4-yl]but-3-en-2-one;(E)-1-(2-amino-4-methylphenyl)-4-[1-[(E)-3-phenylprop-2-enyl]pyrazol-4-yl]but-3-en-2-one (PubChem CID 158005518) has the molecular formula C60H63N9O4 and a molecular weight of 974.22 g/mol. Its IUPAC name is (E)-1-(2-amino-4-methylphenyl)-4-(1-methylpyrazol-4-yl)but-3-en-2-one;(E)-1-(2-amino-4-methylphenyl)-4-[1-(2-phenoxyethyl)pyrazol-4-yl]but-3-en-2-one;(E)-1-(2-amino-4-methylphenyl)-4-[1-[(E)-3-phenylprop-2-enyl]pyrazol-4-yl]but-3-en-2-one.

Molecular Properties

Compound Name(E)-1-(2-amino-4-methylphenyl)-4-(1-methylpyrazol-4-yl)but-3-en-2-one;(E)-1-(2-amino-4-methylphenyl)-4-[1-(2-phenoxyethyl)pyrazol-4-yl]but-3-en-2-one;(E)-1-(2-amino-4-methylphenyl)-4-[1-[(E)-3-phenylprop-2-enyl]pyrazol-4-yl]but-3-en-2-one
PubChem CID158005518
Molecular FormulaC60H63N9O4
Molecular Weight974.22 g/mol
Exact Mass973.50
IUPAC Name(E)-1-(2-amino-4-methylphenyl)-4-(1-methylpyrazol-4-yl)but-3-en-2-one;(E)-1-(2-amino-4-methylphenyl)-4-[1-(2-phenoxyethyl)pyrazol-4-yl]but-3-en-2-one;(E)-1-(2-amino-4-methylphenyl)-4-[1-[(E)-3-phenylprop-2-enyl]pyrazol-4-yl]but-3-en-2-one
SMILESCc1ccc(CC(=O)/C=C/c2cnn(C)c2)c(N)c1.Cc1ccc(CC(=O)/C=C/c2cnn(C/C=C/c3ccccc3)c2)c(N)c1.Cc1ccc(CC(=O)/C=C/c2cnn(CCOc3ccccc3)c2)c(N)c1
InChIInChI=1S/C23H23N3O.C22H23N3O2.C15H17N3O/c1-18-9-11-21(23(24)14-18)15-22(27)12-10-20-16-25-26(17-20)13-5-8-19-6-3-2-4-7-19;1-17-7-9-19(22(23)13-17)14-20(26)10-8-18-15-24-25(16-18)11-12-27-21-5-3-2-4-6-21;1-11-3-5-13(15(16)7-11)8-14(19)6-4-12-9-17-18(2)10-12/h2-12,14,16-17H,13,15,24H2,1H3;2-10,13,15-16H,11-12,14,23H2,1H3;3-7,9-10H,8,16H2,1-2H3/b8-5+,12-10+;10-8+;6-4+
InChIKeyFEGACQUXZMTTJC-RUVMXRHASA-N
XLogP10.13
TPSA191.96 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds19
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500974.22
LogP ≤ 510.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (E)-1-(2-amino-4-methylphenyl)-4-(1-methylpyrazol-4-yl)but-3-en-2-one;(E)-1-(2-amino-4-methylphenyl)-4-[1-(2-phenoxyethyl)pyrazol-4-yl]but-3-en-2-one;(E)-1-(2-amino-4-methylphenyl)-4-[1-[(E)-3-phenylprop-2-enyl]pyrazol-4-yl]but-3-en-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-1-(2-amino-4-methylphenyl)-4-(1-methylpyrazol-4-yl)but-3-en-2-one;(E)-1-(2-amino-4-methylphenyl)-4-[1-(2-phenoxyethyl)pyrazol-4-yl]but-3-en-2-one;(E)-1-(2-amino-4-methylphenyl)-4-[1-[(E)-3-phenylprop-2-enyl]pyrazol-4-yl]but-3-en-2-one?
The IUPAC name of (E)-1-(2-amino-4-methylphenyl)-4-(1-methylpyrazol-4-yl)but-3-en-2-one;(E)-1-(2-amino-4-methylphenyl)-4-[1-(2-phenoxyethyl)pyrazol-4-yl]but-3-en-2-one;(E)-1-(2-amino-4-methylphenyl)-4-[1-[(E)-3-phenylprop-2-enyl]pyrazol-4-yl]but-3-en-2-one (CID 158005518) is (E)-1-(2-amino-4-methylphenyl)-4-(1-methylpyrazol-4-yl)but-3-en-2-one;(E)-1-(2-amino-4-methylphenyl)-4-[1-(2-phenoxyethyl)pyrazol-4-yl]but-3-en-2-one;(E)-1-(2-amino-4-methylphenyl)-4-[1-[(E)-3-phenylprop-2-enyl]pyrazol-4-yl]but-3-en-2-one.
What is the SMILES notation for (E)-1-(2-amino-4-methylphenyl)-4-(1-methylpyrazol-4-yl)but-3-en-2-one;(E)-1-(2-amino-4-methylphenyl)-4-[1-(2-phenoxyethyl)pyrazol-4-yl]but-3-en-2-one;(E)-1-(2-amino-4-methylphenyl)-4-[1-[(E)-3-phenylprop-2-enyl]pyrazol-4-yl]but-3-en-2-one?
The canonical SMILES for (E)-1-(2-amino-4-methylphenyl)-4-(1-methylpyrazol-4-yl)but-3-en-2-one;(E)-1-(2-amino-4-methylphenyl)-4-[1-(2-phenoxyethyl)pyrazol-4-yl]but-3-en-2-one;(E)-1-(2-amino-4-methylphenyl)-4-[1-[(E)-3-phenylprop-2-enyl]pyrazol-4-yl]but-3-en-2-one is Cc1ccc(CC(=O)/C=C/c2cnn(C)c2)c(N)c1.Cc1ccc(CC(=O)/C=C/c2cnn(C/C=C/c3ccccc3)c2)c(N)c1.Cc1ccc(CC(=O)/C=C/c2cnn(CCOc3ccccc3)c2)c(N)c1.
What is the InChIKey of (E)-1-(2-amino-4-methylphenyl)-4-(1-methylpyrazol-4-yl)but-3-en-2-one;(E)-1-(2-amino-4-methylphenyl)-4-[1-(2-phenoxyethyl)pyrazol-4-yl]but-3-en-2-one;(E)-1-(2-amino-4-methylphenyl)-4-[1-[(E)-3-phenylprop-2-enyl]pyrazol-4-yl]but-3-en-2-one?
The InChIKey is FEGACQUXZMTTJC-RUVMXRHASA-N. The full InChI is InChI=1S/C23H23N3O.C22H23N3O2.C15H17N3O/c1-18-9-11-21(23(24)14-18)15-22(27)12-10-20-16-25-26(17-20)13-5-8-19-6-3-2-4-7-19;1-17-7-9-19(22(23)13-17)14-20(26)10-8-18-15-24-25(16-18)11-12-27-21-5-3-2-4-6-21;1-11-3-5-13(15(16)7-11)8-14(19)6-4-12-9-17-18(2)10-12/h2-12,14,16-17H,13,15,24H2,1H3;2-10,13,15-16H,11-12,14,23H2,1H3;3-7,9-10H,8,16H2,1-2H3/b8-5+,12-10+;10-8+;6-4+.
What are the key properties of (E)-1-(2-amino-4-methylphenyl)-4-(1-methylpyrazol-4-yl)but-3-en-2-one;(E)-1-(2-amino-4-methylphenyl)-4-[1-(2-phenoxyethyl)pyrazol-4-yl]but-3-en-2-one;(E)-1-(2-amino-4-methylphenyl)-4-[1-[(E)-3-phenylprop-2-enyl]pyrazol-4-yl]but-3-en-2-one?
(E)-1-(2-amino-4-methylphenyl)-4-(1-methylpyrazol-4-yl)but-3-en-2-one;(E)-1-(2-amino-4-methylphenyl)-4-[1-(2-phenoxyethyl)pyrazol-4-yl]but-3-en-2-one;(E)-1-(2-amino-4-methylphenyl)-4-[1-[(E)-3-phenylprop-2-enyl]pyrazol-4-yl]but-3-en-2-one has a molecular weight of 974.22 g/mol, XLogP of 10.13, 19 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2-amino-4-methylphenyl)-4-(1-methylpyrazol-4-yl)but-3-en-2-one;(E)-1-(2-amino-4-methylphenyl)-4-[1-(2-phenoxyethyl)pyrazol-4-yl]but-3-en-2-one;(E)-1-(2-amino-4-methylphenyl)-4-[1-[(E)-3-phenylprop-2-enyl]pyrazol-4-yl]but-3-en-2-one is sourced from PubChem (CID 158005518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).