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

C21H22Cl2F3N5O3 — CID 143057345

IUPACN-[4-chloro-2-(2-hydroxypropan-2-ylcarbamoyl)-6-methylphenyl]-1-[(Z)-2-chloro-1-(prop-2-enylamino)ethenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESC=CCN/C(=C/Cl)n1nc(C(F)(F)F)cc1C(=O)Nc1c(C)cc(Cl)cc1C(=O)NC(C)(C)O
InChIInChI=1S/C21H22Cl2F3N5O3/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/h5,7-10,27,34H,1,6H2,2-4H3,(H,28,33)(H,29,32)/b16-10-
InChIKeyVKCWVYGVEITYAF-YBEGLDIGSA-N
MW520.34 g/mol
LogP4.34
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

N-[4-chloro-2-(2-hydroxypropan-2-ylcarbamoyl)-6-methylphenyl]-1-[(Z)-2-chloro-1-(prop-2-enylamino)ethenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 143057345) has the molecular formula C21H22Cl2F3N5O3 and a molecular weight of 520.34 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.

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
PubChem CID143057345
Molecular FormulaC21H22Cl2F3N5O3
Molecular Weight520.34 g/mol
Exact Mass519.11
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
SMILESC=CCN/C(=C/Cl)n1nc(C(F)(F)F)cc1C(=O)Nc1c(C)cc(Cl)cc1C(=O)NC(C)(C)O
InChIInChI=1S/C21H22Cl2F3N5O3/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/h5,7-10,27,34H,1,6H2,2-4H3,(H,28,33)(H,29,32)/b16-10-
InChIKeyVKCWVYGVEITYAF-YBEGLDIGSA-N
XLogP4.34
TPSA108.28 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.34
LogP ≤ 54.34
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;ethane
CID 143057344
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?
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 (CID 143057345) 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.
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?
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 is C=CCN/C(=C/Cl)n1nc(C(F)(F)F)cc1C(=O)Nc1c(C)cc(Cl)cc1C(=O)NC(C)(C)O.
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?
The InChIKey is VKCWVYGVEITYAF-YBEGLDIGSA-N. The full InChI is InChI=1S/C21H22Cl2F3N5O3/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/h5,7-10,27,34H,1,6H2,2-4H3,(H,28,33)(H,29,32)/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?
N-[4-chloro-2-(2-hydroxypropan-2-ylcarbamoyl)-6-methylphenyl]-1-[(Z)-2-chloro-1-(prop-2-enylamino)ethenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 520.34 g/mol, XLogP of 4.34, 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 is sourced from PubChem (CID 143057345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).