(E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-N-(4-hydroxy-2,3-dihydro-1H-inden-1-yl)prop-2-enamide

C22H20ClN3O2 — CID 86951090

IUPAC(E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-N-(4-hydroxy-2,3-dihydro-1H-inden-1-yl)prop-2-enamide
SMILESCc1nn(-c2ccccc2)c(Cl)c1/C=C/C(=O)NC1CCc2c(O)cccc21
InChIInChI=1S/C22H20ClN3O2/c1-14-16(22(23)26(25-14)15-6-3-2-4-7-15)11-13-21(28)24-19-12-10-18-17(19)8-5-9-20(18)27/h2-9,11,13,19,27H,10,12H2,1H3,(H,24,28)/b13-11+
InChIKeyMJEMQKOYPLTMOR-ACCUITESSA-N
MW393.87 g/mol
LogP4.36
Rot. Bonds4

About (E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-N-(4-hydroxy-2,3-dihydro-1H-inden-1-yl)prop-2-enamide

(E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-N-(4-hydroxy-2,3-dihydro-1H-inden-1-yl)prop-2-enamide (PubChem CID 86951090) has the molecular formula C22H20ClN3O2 and a molecular weight of 393.87 g/mol. Its IUPAC name is (E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-N-(4-hydroxy-2,3-dihydro-1H-inden-1-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-N-(4-hydroxy-2,3-dihydro-1H-inden-1-yl)prop-2-enamide
PubChem CID86951090
Molecular FormulaC22H20ClN3O2
Molecular Weight393.87 g/mol
Exact Mass393.12
IUPAC Name(E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-N-(4-hydroxy-2,3-dihydro-1H-inden-1-yl)prop-2-enamide
SMILESCc1nn(-c2ccccc2)c(Cl)c1/C=C/C(=O)NC1CCc2c(O)cccc21
InChIInChI=1S/C22H20ClN3O2/c1-14-16(22(23)26(25-14)15-6-3-2-4-7-15)11-13-21(28)24-19-12-10-18-17(19)8-5-9-20(18)27/h2-9,11,13,19,27H,10,12H2,1H3,(H,24,28)/b13-11+
InChIKeyMJEMQKOYPLTMOR-ACCUITESSA-N
XLogP4.36
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.87
LogP ≤ 54.36
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

(E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-N-(3,4-dihydro-2H-chromen-4-yl)prop-2-enamide
CID 55372998
(E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-1-phenylprop-2-en-1-one
CID 6048412
(E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-N-(1-hydroxy-2-methylpropan-2-yl)prop-2-enamide
CID 110001018
methyl 1-[[(E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enoyl]amino]cyclopentane-1-carboxylate
CID 78850276
(E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-N-(1-hydroxybutan-2-yl)prop-2-enamide
CID 110886383
methyl 1-[3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enoyl]piperidine-4-carboxylate
CID 78779888
(E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-N-(cyclopropylmethyl)-N-ethylprop-2-enamide
CID 86939441
(Z)-N-[(1R)-4-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-thiophen-3-ylprop-2-enamide
CID 97359891
propan-2-yl (E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 35538457
[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] (E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 7583384
(E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)prop-2-enamide
CID 26645031
N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]cyclopropanecarboxamide
CID 6907935

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-N-(4-hydroxy-2,3-dihydro-1H-inden-1-yl)prop-2-enamide?
The IUPAC name of (E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-N-(4-hydroxy-2,3-dihydro-1H-inden-1-yl)prop-2-enamide (CID 86951090) is (E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-N-(4-hydroxy-2,3-dihydro-1H-inden-1-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-N-(4-hydroxy-2,3-dihydro-1H-inden-1-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-N-(4-hydroxy-2,3-dihydro-1H-inden-1-yl)prop-2-enamide is Cc1nn(-c2ccccc2)c(Cl)c1/C=C/C(=O)NC1CCc2c(O)cccc21.
What is the InChIKey of (E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-N-(4-hydroxy-2,3-dihydro-1H-inden-1-yl)prop-2-enamide?
The InChIKey is MJEMQKOYPLTMOR-ACCUITESSA-N. The full InChI is InChI=1S/C22H20ClN3O2/c1-14-16(22(23)26(25-14)15-6-3-2-4-7-15)11-13-21(28)24-19-12-10-18-17(19)8-5-9-20(18)27/h2-9,11,13,19,27H,10,12H2,1H3,(H,24,28)/b13-11+.
What are the key properties of (E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-N-(4-hydroxy-2,3-dihydro-1H-inden-1-yl)prop-2-enamide?
(E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-N-(4-hydroxy-2,3-dihydro-1H-inden-1-yl)prop-2-enamide has a molecular weight of 393.87 g/mol, XLogP of 4.36, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-N-(4-hydroxy-2,3-dihydro-1H-inden-1-yl)prop-2-enamide is sourced from PubChem (CID 86951090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).