(E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-(2-hydroxy-4-methylphenyl)prop-2-enamide

C18H22ClN3O2 — CID 9370114

IUPAC(E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-(2-hydroxy-4-methylphenyl)prop-2-enamide
SMILESCc1ccc(NC(=O)/C=C/c2c(C)nn(CC(C)C)c2Cl)c(O)c1
InChIInChI=1S/C18H22ClN3O2/c1-11(2)10-22-18(19)14(13(4)21-22)6-8-17(24)20-15-7-5-12(3)9-16(15)23/h5-9,11,23H,10H2,1-4H3,(H,20,24)/b8-6+
InChIKeyUSFHFLKVRXWLJV-SOFGYWHQSA-N
MW347.85 g/mol
LogP4.17
Rot. Bonds5

About (E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-(2-hydroxy-4-methylphenyl)prop-2-enamide

(E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-(2-hydroxy-4-methylphenyl)prop-2-enamide (PubChem CID 9370114) has the molecular formula C18H22ClN3O2 and a molecular weight of 347.85 g/mol. Its IUPAC name is (E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-(2-hydroxy-4-methylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-(2-hydroxy-4-methylphenyl)prop-2-enamide
PubChem CID9370114
Molecular FormulaC18H22ClN3O2
Molecular Weight347.85 g/mol
Exact Mass347.14
IUPAC Name(E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-(2-hydroxy-4-methylphenyl)prop-2-enamide
SMILESCc1ccc(NC(=O)/C=C/c2c(C)nn(CC(C)C)c2Cl)c(O)c1
InChIInChI=1S/C18H22ClN3O2/c1-11(2)10-22-18(19)14(13(4)21-22)6-8-17(24)20-15-7-5-12(3)9-16(15)23/h5-9,11,23H,10H2,1-4H3,(H,20,24)/b8-6+
InChIKeyUSFHFLKVRXWLJV-SOFGYWHQSA-N
XLogP4.17
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.85
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-(2-chloro-4-fluorophenyl)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enamide
CID 26244997
(E)-N-(4-bromo-2-fluorophenyl)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enamide
CID 18205460
(E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-(2,5-difluorophenyl)prop-2-enamide
CID 18230743
(E)-N-[2-acetamido-5-(trifluoromethyl)phenyl]-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enamide
CID 51126167
(E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-(3,4-difluorophenyl)prop-2-enamide
CID 26245113
N'-[(E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enoyl]-4-methylbenzohydrazide
CID 9366136
N-(5-acetamido-2-methoxyphenyl)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enamide
CID 74493622
(E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[2-(difluoromethoxy)phenyl]prop-2-enamide
CID 43000304
N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enamide
CID 85484852
4-[[(E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enoyl]amino]-N-methylbenzamide
CID 9158462
(E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 8762851
(E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-([1,2,4]triazolo[4,3-a]pyridin-3-yl)prop-2-enamide
CID 55603922

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-(2-hydroxy-4-methylphenyl)prop-2-enamide?
The IUPAC name of (E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-(2-hydroxy-4-methylphenyl)prop-2-enamide (CID 9370114) is (E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-(2-hydroxy-4-methylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-(2-hydroxy-4-methylphenyl)prop-2-enamide?
The canonical SMILES for (E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-(2-hydroxy-4-methylphenyl)prop-2-enamide is Cc1ccc(NC(=O)/C=C/c2c(C)nn(CC(C)C)c2Cl)c(O)c1.
What is the InChIKey of (E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-(2-hydroxy-4-methylphenyl)prop-2-enamide?
The InChIKey is USFHFLKVRXWLJV-SOFGYWHQSA-N. The full InChI is InChI=1S/C18H22ClN3O2/c1-11(2)10-22-18(19)14(13(4)21-22)6-8-17(24)20-15-7-5-12(3)9-16(15)23/h5-9,11,23H,10H2,1-4H3,(H,20,24)/b8-6+.
What are the key properties of (E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-(2-hydroxy-4-methylphenyl)prop-2-enamide?
(E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-(2-hydroxy-4-methylphenyl)prop-2-enamide has a molecular weight of 347.85 g/mol, XLogP of 4.17, 5 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-(2-methylpropyl)pyrazol-4-yl]-N-(2-hydroxy-4-methylphenyl)prop-2-enamide is sourced from PubChem (CID 9370114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).