N-[4-chloro-2-(2-hydroxypropan-2-ylcarbamoyl)-6-methylphenyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide

C16H16ClF3N4O3 — CID 143049979

IUPACN-[4-chloro-2-(2-hydroxypropan-2-ylcarbamoyl)-6-methylphenyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide
SMILESCc1cc(Cl)cc(C(=O)NC(C)(C)O)c1NC(=O)c1cc(C(F)(F)F)[nH]n1
InChIInChI=1S/C16H16ClF3N4O3/c1-7-4-8(17)5-9(13(25)22-15(2,3)27)12(7)21-14(26)10-6-11(24-23-10)16(18,19)20/h4-6,27H,1-3H3,(H,21,26)(H,22,25)(H,23,24)
InChIKeyBEMLQHVNFMYPAI-UHFFFAOYSA-N
MW404.78 g/mol
LogP3.10
Rot. Bonds4

About N-[4-chloro-2-(2-hydroxypropan-2-ylcarbamoyl)-6-methylphenyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide

N-[4-chloro-2-(2-hydroxypropan-2-ylcarbamoyl)-6-methylphenyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide (PubChem CID 143049979) has the molecular formula C16H16ClF3N4O3 and a molecular weight of 404.78 g/mol. Its IUPAC name is N-[4-chloro-2-(2-hydroxypropan-2-ylcarbamoyl)-6-methylphenyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[4-chloro-2-(2-hydroxypropan-2-ylcarbamoyl)-6-methylphenyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide
PubChem CID143049979
Molecular FormulaC16H16ClF3N4O3
Molecular Weight404.78 g/mol
Exact Mass404.09
IUPAC NameN-[4-chloro-2-(2-hydroxypropan-2-ylcarbamoyl)-6-methylphenyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide
SMILESCc1cc(Cl)cc(C(=O)NC(C)(C)O)c1NC(=O)c1cc(C(F)(F)F)[nH]n1
InChIInChI=1S/C16H16ClF3N4O3/c1-7-4-8(17)5-9(13(25)22-15(2,3)27)12(7)21-14(26)10-6-11(24-23-10)16(18,19)20/h4-6,27H,1-3H3,(H,21,26)(H,22,25)(H,23,24)
InChIKeyBEMLQHVNFMYPAI-UHFFFAOYSA-N
XLogP3.10
TPSA107.11 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.78
LogP ≤ 53.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2-fluoro-5-methylphenyl)-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide
CID 19508169
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]-1-[(Z)-2-chloro-1-(prop-2-enylamino)ethenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide;ethane
CID 143057344
N-(3-chloro-2-methylphenyl)-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide
CID 19508080
N-(2-chloro-4-fluorophenyl)-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide
CID 16659761
(5-chloro-2-hydroxyphenyl)-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone
CID 171349224
5-(trifluoromethyl)-N-[2-(trifluoromethyl)phenyl]-1H-pyrazole-3-carboxamide
CID 19508083
N-(2,4-difluorophenyl)-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide
CID 35528007
N-[2-(tert-butylcarbamoyl)-4-chloro-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 58899289
methyl 3-chloro-6-[[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]amino]-1-benzothiophene-2-carboxylate
CID 19508309
N,N-dimethyl-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide
CID 1229878
N-[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]-1-cyclopropyl-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 171813383

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-(2-hydroxypropan-2-ylcarbamoyl)-6-methylphenyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide?
The IUPAC name of N-[4-chloro-2-(2-hydroxypropan-2-ylcarbamoyl)-6-methylphenyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide (CID 143049979) is N-[4-chloro-2-(2-hydroxypropan-2-ylcarbamoyl)-6-methylphenyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide.
What is the SMILES notation for N-[4-chloro-2-(2-hydroxypropan-2-ylcarbamoyl)-6-methylphenyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide?
The canonical SMILES for N-[4-chloro-2-(2-hydroxypropan-2-ylcarbamoyl)-6-methylphenyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide is Cc1cc(Cl)cc(C(=O)NC(C)(C)O)c1NC(=O)c1cc(C(F)(F)F)[nH]n1.
What is the InChIKey of N-[4-chloro-2-(2-hydroxypropan-2-ylcarbamoyl)-6-methylphenyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide?
The InChIKey is BEMLQHVNFMYPAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClF3N4O3/c1-7-4-8(17)5-9(13(25)22-15(2,3)27)12(7)21-14(26)10-6-11(24-23-10)16(18,19)20/h4-6,27H,1-3H3,(H,21,26)(H,22,25)(H,23,24).
What are the key properties of N-[4-chloro-2-(2-hydroxypropan-2-ylcarbamoyl)-6-methylphenyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide?
N-[4-chloro-2-(2-hydroxypropan-2-ylcarbamoyl)-6-methylphenyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide has a molecular weight of 404.78 g/mol, XLogP of 3.10, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-2-(2-hydroxypropan-2-ylcarbamoyl)-6-methylphenyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 143049979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).