N-[4-chloro-2-(2-hydroxypropan-2-ylcarbamoyl)-6-methylphenyl]-1-[(Z)-2-chloro-1-(prop-2-enylamino)ethenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide;ethane

C23H28Cl2F3N5O3 — CID 143057344

IUPACN-[4-chloro-2-(2-hydroxypropan-2-ylcarbamoyl)-6-methylphenyl]-1-[(Z)-2-chloro-1-(prop-2-enylamino)ethenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide;ethane
SMILESC=CCN/C(=C/Cl)n1nc(C(F)(F)F)cc1C(=O)Nc1c(C)cc(Cl)cc1C(=O)NC(C)(C)O.CC
InChIInChI=1S/C21H22Cl2F3N5O3.C2H6/c1-5-6-27-16(10-22)31-14(9-15(30-31)21(24,25)26)19(33)28-17-11(2)7-12(23)8-13(17)18(32)29-20(3,4)34;1-2/h5,7-10,27,34H,1,6H2,2-4H3,(H,28,33)(H,29,32);1-2H3/b16-10-;
InChIKeyHTBCIIULYGJTLG-HYMQDMCPSA-N
MW550.41 g/mol
LogP5.37
Rot. Bonds8

About N-[4-chloro-2-(2-hydroxypropan-2-ylcarbamoyl)-6-methylphenyl]-1-[(Z)-2-chloro-1-(prop-2-enylamino)ethenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide;ethane

N-[4-chloro-2-(2-hydroxypropan-2-ylcarbamoyl)-6-methylphenyl]-1-[(Z)-2-chloro-1-(prop-2-enylamino)ethenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide;ethane (PubChem CID 143057344) has the molecular formula C23H28Cl2F3N5O3 and a molecular weight of 550.41 g/mol. Its IUPAC name is N-[4-chloro-2-(2-hydroxypropan-2-ylcarbamoyl)-6-methylphenyl]-1-[(Z)-2-chloro-1-(prop-2-enylamino)ethenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide;ethane.

Molecular Properties

Compound NameN-[4-chloro-2-(2-hydroxypropan-2-ylcarbamoyl)-6-methylphenyl]-1-[(Z)-2-chloro-1-(prop-2-enylamino)ethenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide;ethane
PubChem CID143057344
Molecular FormulaC23H28Cl2F3N5O3
Molecular Weight550.41 g/mol
Exact Mass549.15
IUPAC NameN-[4-chloro-2-(2-hydroxypropan-2-ylcarbamoyl)-6-methylphenyl]-1-[(Z)-2-chloro-1-(prop-2-enylamino)ethenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide;ethane
SMILESC=CCN/C(=C/Cl)n1nc(C(F)(F)F)cc1C(=O)Nc1c(C)cc(Cl)cc1C(=O)NC(C)(C)O.CC
InChIInChI=1S/C21H22Cl2F3N5O3.C2H6/c1-5-6-27-16(10-22)31-14(9-15(30-31)21(24,25)26)19(33)28-17-11(2)7-12(23)8-13(17)18(32)29-20(3,4)34;1-2/h5,7-10,27,34H,1,6H2,2-4H3,(H,28,33)(H,29,32);1-2H3/b16-10-;
InChIKeyHTBCIIULYGJTLG-HYMQDMCPSA-N
XLogP5.37
TPSA108.28 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.41
LogP ≤ 55.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[4-chloro-2-(2-hydroxypropan-2-ylcarbamoyl)-6-methylphenyl]-1-[(Z)-2-chloro-1-(prop-2-enylamino)ethenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 143057345
N-[4-chloro-2-(2-hydroxypropan-2-ylcarbamoyl)-6-methylphenyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide
CID 143049979
N-[2-(tert-butylcarbamoyl)-4-chloro-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 58899289
N-[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]-1-cyclopropyl-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 171813383
N-[4-chloro-2-(hydrazinecarbonyl)-6-methylphenyl]-1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 66854239
N-[2-[2-(amino-ethyl-oxo-λ6-sulfanylidene)ethylcarbamoyl]-4-chloro-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 91015516
5-chloro-2-[[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-3-methylbenzoyl chloride
CID 118471380
N-[4-chloro-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-1-(2,4-dinitrophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 73055585
N-(2-carbamoyl-4-chloro-6-methylphenyl)-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 90356835
methyl N-[[5-chloro-2-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-3-methylbenzoyl]amino]-N-methoxycarbonylcarbamate
CID 59286826
N-[4-chloro-2-[[3-[N-(2-fluoroacetyl)-S-methylsulfonimidoyl]-2,2-dimethylpropyl]carbamoyl]-6-methylphenyl]-1-(3-methyl-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 88974742
3-bromo-N-(2-carbamoyl-4-chloro-6-methylphenyl)-1-(2,2,2-trifluoroethyl)pyrazole-5-carboxamide
CID 171813308

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-(2-hydroxypropan-2-ylcarbamoyl)-6-methylphenyl]-1-[(Z)-2-chloro-1-(prop-2-enylamino)ethenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide;ethane?
The IUPAC name of N-[4-chloro-2-(2-hydroxypropan-2-ylcarbamoyl)-6-methylphenyl]-1-[(Z)-2-chloro-1-(prop-2-enylamino)ethenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide;ethane (CID 143057344) is N-[4-chloro-2-(2-hydroxypropan-2-ylcarbamoyl)-6-methylphenyl]-1-[(Z)-2-chloro-1-(prop-2-enylamino)ethenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide;ethane.
What is the SMILES notation for N-[4-chloro-2-(2-hydroxypropan-2-ylcarbamoyl)-6-methylphenyl]-1-[(Z)-2-chloro-1-(prop-2-enylamino)ethenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide;ethane?
The canonical SMILES for N-[4-chloro-2-(2-hydroxypropan-2-ylcarbamoyl)-6-methylphenyl]-1-[(Z)-2-chloro-1-(prop-2-enylamino)ethenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide;ethane is C=CCN/C(=C/Cl)n1nc(C(F)(F)F)cc1C(=O)Nc1c(C)cc(Cl)cc1C(=O)NC(C)(C)O.CC.
What is the InChIKey of N-[4-chloro-2-(2-hydroxypropan-2-ylcarbamoyl)-6-methylphenyl]-1-[(Z)-2-chloro-1-(prop-2-enylamino)ethenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide;ethane?
The InChIKey is HTBCIIULYGJTLG-HYMQDMCPSA-N. The full InChI is InChI=1S/C21H22Cl2F3N5O3.C2H6/c1-5-6-27-16(10-22)31-14(9-15(30-31)21(24,25)26)19(33)28-17-11(2)7-12(23)8-13(17)18(32)29-20(3,4)34;1-2/h5,7-10,27,34H,1,6H2,2-4H3,(H,28,33)(H,29,32);1-2H3/b16-10-;.
What are the key properties of N-[4-chloro-2-(2-hydroxypropan-2-ylcarbamoyl)-6-methylphenyl]-1-[(Z)-2-chloro-1-(prop-2-enylamino)ethenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide;ethane?
N-[4-chloro-2-(2-hydroxypropan-2-ylcarbamoyl)-6-methylphenyl]-1-[(Z)-2-chloro-1-(prop-2-enylamino)ethenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide;ethane has a molecular weight of 550.41 g/mol, XLogP of 5.37, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-2-(2-hydroxypropan-2-ylcarbamoyl)-6-methylphenyl]-1-[(Z)-2-chloro-1-(prop-2-enylamino)ethenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide;ethane is sourced from PubChem (CID 143057344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).