(E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide

C17H12ClN5OS — CID 9446836

IUPAC(E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide
SMILESCc1nn(-c2ccccc2)c(Cl)c1/C=C(\C#N)C(=O)Nc1nccs1
InChIInChI=1S/C17H12ClN5OS/c1-11-14(15(18)23(22-11)13-5-3-2-4-6-13)9-12(10-19)16(24)21-17-20-7-8-25-17/h2-9H,1H3,(H,20,21,24)/b12-9+
InChIKeyJKVZJUQMUXZIEI-FMIVXFBMSA-N
MW369.84 g/mol
LogP3.84
Rot. Bonds4

About (E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide

(E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide (PubChem CID 9446836) has the molecular formula C17H12ClN5OS and a molecular weight of 369.84 g/mol. Its IUPAC name is (E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide
PubChem CID9446836
Molecular FormulaC17H12ClN5OS
Molecular Weight369.84 g/mol
Exact Mass369.05
IUPAC Name(E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide
SMILESCc1nn(-c2ccccc2)c(Cl)c1/C=C(\C#N)C(=O)Nc1nccs1
InChIInChI=1S/C17H12ClN5OS/c1-11-14(15(18)23(22-11)13-5-3-2-4-6-13)9-12(10-19)16(24)21-17-20-7-8-25-17/h2-9H,1H3,(H,20,21,24)/b12-9+
InChIKeyJKVZJUQMUXZIEI-FMIVXFBMSA-N
XLogP3.84
TPSA83.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.84
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-2-cyanoprop-2-enehydrazide
CID 10040556
4-[[(E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 18284746
(E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-2-cyano-N-cyclopropylprop-2-enamide
CID 8865681
3-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]-2-cyano-N-(3,5-dichlorophenyl)prop-2-enamide
CID 3668085
(E)-3-[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-cyano-N-phenylprop-2-enamide
CID 166403522
(E)-2-cyano-3-(2-methylphenyl)-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 2714162
(E)-2-cyano-N-(1,3-thiazol-2-yl)-3-thiophen-2-ylprop-2-enamide
CID 2362469
3-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]-2-cyano-N-(4-fluorophenyl)prop-2-enamide
CID 3599697
3-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide
CID 3884810
(E)-3-[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-(4-chloro-2-pyridinyl)-2-cyanoprop-2-enamide
CID 166424795
(E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-2-pyridin-2-ylprop-2-enenitrile
CID 47005650
(Z)-3-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 170913286

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide?
The IUPAC name of (E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide (CID 9446836) is (E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide is Cc1nn(-c2ccccc2)c(Cl)c1/C=C(\C#N)C(=O)Nc1nccs1.
What is the InChIKey of (E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide?
The InChIKey is JKVZJUQMUXZIEI-FMIVXFBMSA-N. The full InChI is InChI=1S/C17H12ClN5OS/c1-11-14(15(18)23(22-11)13-5-3-2-4-6-13)9-12(10-19)16(24)21-17-20-7-8-25-17/h2-9H,1H3,(H,20,21,24)/b12-9+.
What are the key properties of (E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide?
(E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide has a molecular weight of 369.84 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 9446836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).