(Z)-3-[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-cyano-N-quinolin-5-ylprop-2-enamide;hydrochloride

C24H16Cl2F3N5O — CID 84582900

IUPAC(Z)-3-[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-cyano-N-quinolin-5-ylprop-2-enamide;hydrochloride
SMILESCc1nn(-c2cccc(C(F)(F)F)c2)c(Cl)c1/C=C(/C#N)C(=O)Nc1cccc2ncccc12.Cl
InChIInChI=1S/C24H15ClF3N5O.ClH/c1-14-19(22(25)33(32-14)17-6-2-5-16(12-17)24(26,27)28)11-15(13-29)23(34)31-21-9-3-8-20-18(21)7-4-10-30-20;/h2-12H,1H3,(H,31,34);1H/b15-11-;
InChIKeyFBAKGLMDQVQGEI-PNCOJPCNSA-N
MW518.33 g/mol
LogP6.37
Rot. Bonds4

About (Z)-3-[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-cyano-N-quinolin-5-ylprop-2-enamide;hydrochloride

(Z)-3-[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-cyano-N-quinolin-5-ylprop-2-enamide;hydrochloride (PubChem CID 84582900) has the molecular formula C24H16Cl2F3N5O and a molecular weight of 518.33 g/mol. Its IUPAC name is (Z)-3-[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-cyano-N-quinolin-5-ylprop-2-enamide;hydrochloride.

Molecular Properties

Compound Name(Z)-3-[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-cyano-N-quinolin-5-ylprop-2-enamide;hydrochloride
PubChem CID84582900
Molecular FormulaC24H16Cl2F3N5O
Molecular Weight518.33 g/mol
Exact Mass517.07
IUPAC Name(Z)-3-[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-cyano-N-quinolin-5-ylprop-2-enamide;hydrochloride
SMILESCc1nn(-c2cccc(C(F)(F)F)c2)c(Cl)c1/C=C(/C#N)C(=O)Nc1cccc2ncccc12.Cl
InChIInChI=1S/C24H15ClF3N5O.ClH/c1-14-19(22(25)33(32-14)17-6-2-5-16(12-17)24(26,27)28)11-15(13-29)23(34)31-21-9-3-8-20-18(21)7-4-10-30-20;/h2-12H,1H3,(H,31,34);1H/b15-11-;
InChIKeyFBAKGLMDQVQGEI-PNCOJPCNSA-N
XLogP6.37
TPSA83.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.33
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(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-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-cyano-N-phenylprop-2-enamide
CID 166403522
3-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 3984097
3-[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]prop-2-enamide
CID 4022534
3-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide
CID 3884810
3-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]-2-cyano-N-(3,5-dichlorophenyl)prop-2-enamide
CID 3668085
3-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]-2-cyano-N-(4-fluorophenyl)prop-2-enamide
CID 3599697
(E)-2-cyano-3-(4-hydroxyphenyl)-N-quinolin-5-ylprop-2-enamide
CID 52901425
(E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 9446836
4-[[(E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 18284746
3-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]-2-cyano-N-cyclohexylprop-2-enamide
CID 5082275
(Z)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-2-cyanoprop-2-enehydrazide
CID 10040556

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-cyano-N-quinolin-5-ylprop-2-enamide;hydrochloride?
The IUPAC name of (Z)-3-[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-cyano-N-quinolin-5-ylprop-2-enamide;hydrochloride (CID 84582900) is (Z)-3-[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-cyano-N-quinolin-5-ylprop-2-enamide;hydrochloride.
What is the SMILES notation for (Z)-3-[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-cyano-N-quinolin-5-ylprop-2-enamide;hydrochloride?
The canonical SMILES for (Z)-3-[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-cyano-N-quinolin-5-ylprop-2-enamide;hydrochloride is Cc1nn(-c2cccc(C(F)(F)F)c2)c(Cl)c1/C=C(/C#N)C(=O)Nc1cccc2ncccc12.Cl.
What is the InChIKey of (Z)-3-[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-cyano-N-quinolin-5-ylprop-2-enamide;hydrochloride?
The InChIKey is FBAKGLMDQVQGEI-PNCOJPCNSA-N. The full InChI is InChI=1S/C24H15ClF3N5O.ClH/c1-14-19(22(25)33(32-14)17-6-2-5-16(12-17)24(26,27)28)11-15(13-29)23(34)31-21-9-3-8-20-18(21)7-4-10-30-20;/h2-12H,1H3,(H,31,34);1H/b15-11-;.
What are the key properties of (Z)-3-[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-cyano-N-quinolin-5-ylprop-2-enamide;hydrochloride?
(Z)-3-[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-cyano-N-quinolin-5-ylprop-2-enamide;hydrochloride has a molecular weight of 518.33 g/mol, XLogP of 6.37, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-cyano-N-quinolin-5-ylprop-2-enamide;hydrochloride is sourced from PubChem (CID 84582900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).