N-[4-chloro-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-1-(2,4-dinitrophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide

C22H18ClF3N6O6 — CID 73055585

IUPACN-[4-chloro-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-1-(2,4-dinitrophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCc1cc(Cl)cc(C(=O)NC(C)C)c1NC(=O)c1cc(C(F)(F)F)nn1-c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C22H18ClF3N6O6/c1-10(2)27-20(33)14-7-12(23)6-11(3)19(14)28-21(34)17-9-18(22(24,25)26)29-30(17)15-5-4-13(31(35)36)8-16(15)32(37)38/h4-10H,1-3H3,(H,27,33)(H,28,34)
InChIKeySIDAHRZHKITPBH-UHFFFAOYSA-N
MW554.87 g/mol
LogP5.06
Rot. Bonds7

About N-[4-chloro-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-1-(2,4-dinitrophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide

N-[4-chloro-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-1-(2,4-dinitrophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 73055585) has the molecular formula C22H18ClF3N6O6 and a molecular weight of 554.87 g/mol. Its IUPAC name is N-[4-chloro-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-1-(2,4-dinitrophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-chloro-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-1-(2,4-dinitrophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID73055585
Molecular FormulaC22H18ClF3N6O6
Molecular Weight554.87 g/mol
Exact Mass554.09
IUPAC NameN-[4-chloro-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-1-(2,4-dinitrophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCc1cc(Cl)cc(C(=O)NC(C)C)c1NC(=O)c1cc(C(F)(F)F)nn1-c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C22H18ClF3N6O6/c1-10(2)27-20(33)14-7-12(23)6-11(3)19(14)28-21(34)17-9-18(22(24,25)26)29-30(17)15-5-4-13(31(35)36)8-16(15)32(37)38/h4-10H,1-3H3,(H,27,33)(H,28,34)
InChIKeySIDAHRZHKITPBH-UHFFFAOYSA-N
XLogP5.06
TPSA162.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.87
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[4-chloro-2-(hydrazinecarbonyl)-6-methylphenyl]-1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 66854239
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-(1-cyclopropylethylcarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 11272470
N-[4-chloro-2-methyl-6-[1-(methylsulfonimidoyl)propan-2-ylcarbamoyl]phenyl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 59743161
N-[4-benzamido-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 18446926
5-chloro-2-[[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-3-methylbenzoyl chloride
CID 118471380
N-(2-carbamoyl-4-chloro-6-methylphenyl)-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 90356835
1-(3-chloro-2-pyridinyl)-N-[2-methyl-6-[[2-methyl-1-(methylsulfonimidoyl)propan-2-yl]carbamoyl]-4-nitrophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 59743172
N-[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]-1-cyclopropyl-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 171813383
N-[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]-1-(2-chlorophenyl)-3-[[4-(trifluoromethyl)triazol-1-yl]methyl]pyrazole-5-carboxamide
CID 58507391
1-(2,4-dinitrophenyl)-5-phenyl-3-(trifluoromethyl)pyrazole
CID 3857701
N-[4-chloro-2-methyl-6-(thietan-3-ylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 59393596

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-1-(2,4-dinitrophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of N-[4-chloro-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-1-(2,4-dinitrophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 73055585) is N-[4-chloro-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-1-(2,4-dinitrophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for N-[4-chloro-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-1-(2,4-dinitrophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for N-[4-chloro-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-1-(2,4-dinitrophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide is Cc1cc(Cl)cc(C(=O)NC(C)C)c1NC(=O)c1cc(C(F)(F)F)nn1-c1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of N-[4-chloro-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-1-(2,4-dinitrophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is SIDAHRZHKITPBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClF3N6O6/c1-10(2)27-20(33)14-7-12(23)6-11(3)19(14)28-21(34)17-9-18(22(24,25)26)29-30(17)15-5-4-13(31(35)36)8-16(15)32(37)38/h4-10H,1-3H3,(H,27,33)(H,28,34).
What are the key properties of N-[4-chloro-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-1-(2,4-dinitrophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide?
N-[4-chloro-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-1-(2,4-dinitrophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 554.87 g/mol, XLogP of 5.06, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-1-(2,4-dinitrophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 73055585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).