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

C14H17ClN4OS — CID 8762851

IUPAC(E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-(1,3-thiazol-2-yl)prop-2-enamide
SMILESCc1nn(CC(C)C)c(Cl)c1/C=C/C(=O)Nc1nccs1
InChIInChI=1S/C14H17ClN4OS/c1-9(2)8-19-13(15)11(10(3)18-19)4-5-12(20)17-14-16-6-7-21-14/h4-7,9H,8H2,1-3H3,(H,16,17,20)/b5-4+
InChIKeyFWBJZCIKHZBNPJ-SNAWJCMRSA-N
MW324.84 g/mol
LogP3.61
Rot. Bonds5

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

(E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-(1,3-thiazol-2-yl)prop-2-enamide (PubChem CID 8762851) has the molecular formula C14H17ClN4OS and a molecular weight of 324.84 g/mol. Its IUPAC name is (E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-(1,3-thiazol-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-(1,3-thiazol-2-yl)prop-2-enamide
PubChem CID8762851
Molecular FormulaC14H17ClN4OS
Molecular Weight324.84 g/mol
Exact Mass324.08
IUPAC Name(E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-(1,3-thiazol-2-yl)prop-2-enamide
SMILESCc1nn(CC(C)C)c(Cl)c1/C=C/C(=O)Nc1nccs1
InChIInChI=1S/C14H17ClN4OS/c1-9(2)8-19-13(15)11(10(3)18-19)4-5-12(20)17-14-16-6-7-21-14/h4-7,9H,8H2,1-3H3,(H,16,17,20)/b5-4+
InChIKeyFWBJZCIKHZBNPJ-SNAWJCMRSA-N
XLogP3.61
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.84
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-(3,4-difluorophenyl)prop-2-enamide
CID 26245113
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-([1,2,4]triazolo[4,3-a]pyridin-3-yl)prop-2-enamide
CID 55603922
(E)-N-(4-bromo-2-fluorophenyl)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enamide
CID 18205460
N'-[(E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enoyl]-4-methylbenzohydrazide
CID 9366136
3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-(2-hydroxy-2,3-dimethylbutyl)prop-2-enamide
CID 111486473
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
ethyl 5-[[(E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enoyl]amino]thiadiazole-4-carboxylate
CID 55642506
(E)-N-[2-acetamido-5-(trifluoromethyl)phenyl]-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enamide
CID 51126167
N-[3-[[(E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enoyl]amino]phenyl]pyridine-3-carboxamide
CID 39679309
(E)-N-[[4-(carbamoylamino)phenyl]methyl]-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enamide
CID 46512367
N-(5-acetamido-2-methoxyphenyl)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enamide
CID 74493622

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-(1,3-thiazol-2-yl)prop-2-enamide?
The IUPAC name of (E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-(1,3-thiazol-2-yl)prop-2-enamide (CID 8762851) is (E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-(1,3-thiazol-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-(1,3-thiazol-2-yl)prop-2-enamide?
The canonical SMILES for (E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-(1,3-thiazol-2-yl)prop-2-enamide is Cc1nn(CC(C)C)c(Cl)c1/C=C/C(=O)Nc1nccs1.
What is the InChIKey of (E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-(1,3-thiazol-2-yl)prop-2-enamide?
The InChIKey is FWBJZCIKHZBNPJ-SNAWJCMRSA-N. The full InChI is InChI=1S/C14H17ClN4OS/c1-9(2)8-19-13(15)11(10(3)18-19)4-5-12(20)17-14-16-6-7-21-14/h4-7,9H,8H2,1-3H3,(H,16,17,20)/b5-4+.
What are the key properties of (E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-(1,3-thiazol-2-yl)prop-2-enamide?
(E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-(1,3-thiazol-2-yl)prop-2-enamide has a molecular weight of 324.84 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 5 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-(1,3-thiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 8762851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).