N-[2-(tert-butylcarbamoyl)-4-chloro-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide

C22H20Cl2F3N5O2 — CID 58899289

IUPACN-[2-(tert-butylcarbamoyl)-4-chloro-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCc1cc(Cl)cc(C(=O)NC(C)(C)C)c1NC(=O)c1cc(C(F)(F)F)nn1-c1ncccc1Cl
InChIInChI=1S/C22H20Cl2F3N5O2/c1-11-8-12(23)9-13(19(33)30-21(2,3)4)17(11)29-20(34)15-10-16(22(25,26)27)31-32(15)18-14(24)6-5-7-28-18/h5-10H,1-4H3,(H,29,34)(H,30,33)
InChIKeyCJDSKEVORUTMEB-UHFFFAOYSA-N
MW514.34 g/mol
LogP5.68
Rot. Bonds4

About N-[2-(tert-butylcarbamoyl)-4-chloro-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide

N-[2-(tert-butylcarbamoyl)-4-chloro-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 58899289) has the molecular formula C22H20Cl2F3N5O2 and a molecular weight of 514.34 g/mol. Its IUPAC name is N-[2-(tert-butylcarbamoyl)-4-chloro-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-(tert-butylcarbamoyl)-4-chloro-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID58899289
Molecular FormulaC22H20Cl2F3N5O2
Molecular Weight514.34 g/mol
Exact Mass513.09
IUPAC NameN-[2-(tert-butylcarbamoyl)-4-chloro-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCc1cc(Cl)cc(C(=O)NC(C)(C)C)c1NC(=O)c1cc(C(F)(F)F)nn1-c1ncccc1Cl
InChIInChI=1S/C22H20Cl2F3N5O2/c1-11-8-12(23)9-13(19(33)30-21(2,3)4)17(11)29-20(34)15-10-16(22(25,26)27)31-32(15)18-14(24)6-5-7-28-18/h5-10H,1-4H3,(H,29,34)(H,30,33)
InChIKeyCJDSKEVORUTMEB-UHFFFAOYSA-N
XLogP5.68
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.34
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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
N-[4-chloro-2-methyl-6-(thietan-3-ylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 59393596
N-[4-chloro-2-(1-cyclopropylethylcarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 11272470
ethyl 5-[[2-(tert-butylcarbamoyl)-4-chloro-6-methylphenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazole-3-carboxylate
CID 50907334
N-(4-chloro-2-methyl-6-methylsulfinylphenyl)-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 139391840
N-[2-(tert-butylcarbamoyl)-4-chloro-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide
CID 56599517
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-[2-[2-(amino-ethyl-oxo-λ6-sulfanylidene)ethylcarbamoyl]-4-chloro-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 91015516
N-[2-(tert-butylcarbamoyl)-4-chloro-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)triazol-2-yl]methyl]pyrazole-5-carboxamide
CID 58507114
N-[2-(tert-butylcarbamoyl)-4-chloro-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[1-[5-(trifluoromethyl)tetrazol-1-yl]ethyl]pyrazole-5-carboxamide
CID 59530182
N-[2-(tert-butylcarbamoyl)-4-chloro-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(thietan-3-yloxy)pyrazole-5-carboxamide
CID 139370594

Frequently Asked Questions

What is the IUPAC name of N-[2-(tert-butylcarbamoyl)-4-chloro-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of N-[2-(tert-butylcarbamoyl)-4-chloro-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 58899289) is N-[2-(tert-butylcarbamoyl)-4-chloro-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for N-[2-(tert-butylcarbamoyl)-4-chloro-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for N-[2-(tert-butylcarbamoyl)-4-chloro-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide is Cc1cc(Cl)cc(C(=O)NC(C)(C)C)c1NC(=O)c1cc(C(F)(F)F)nn1-c1ncccc1Cl.
What is the InChIKey of N-[2-(tert-butylcarbamoyl)-4-chloro-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is CJDSKEVORUTMEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Cl2F3N5O2/c1-11-8-12(23)9-13(19(33)30-21(2,3)4)17(11)29-20(34)15-10-16(22(25,26)27)31-32(15)18-14(24)6-5-7-28-18/h5-10H,1-4H3,(H,29,34)(H,30,33).
What are the key properties of N-[2-(tert-butylcarbamoyl)-4-chloro-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide?
N-[2-(tert-butylcarbamoyl)-4-chloro-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 514.34 g/mol, XLogP of 5.68, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(tert-butylcarbamoyl)-4-chloro-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 58899289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).