3-chloro-2-methyl-N-[2-(4-methylpentan-2-yl)phenyl]-5-(trifluoromethyl)-1,5-dihydropyrazole-4-carboxamide

C18H23ClF3N3O — CID 143042044

IUPAC3-chloro-2-methyl-N-[2-(4-methylpentan-2-yl)phenyl]-5-(trifluoromethyl)-1,5-dihydropyrazole-4-carboxamide
SMILESCC(C)CC(C)c1ccccc1NC(=O)C1=C(Cl)N(C)NC1C(F)(F)F
InChIInChI=1S/C18H23ClF3N3O/c1-10(2)9-11(3)12-7-5-6-8-13(12)23-17(26)14-15(18(20,21)22)24-25(4)16(14)19/h5-8,10-11,15,24H,9H2,1-4H3,(H,23,26)
InChIKeyTZNKWJBZHDLNDU-UHFFFAOYSA-N
MW389.85 g/mol
LogP4.61
Rot. Bonds5

About 3-chloro-2-methyl-N-[2-(4-methylpentan-2-yl)phenyl]-5-(trifluoromethyl)-1,5-dihydropyrazole-4-carboxamide

3-chloro-2-methyl-N-[2-(4-methylpentan-2-yl)phenyl]-5-(trifluoromethyl)-1,5-dihydropyrazole-4-carboxamide (PubChem CID 143042044) has the molecular formula C18H23ClF3N3O and a molecular weight of 389.85 g/mol. Its IUPAC name is 3-chloro-2-methyl-N-[2-(4-methylpentan-2-yl)phenyl]-5-(trifluoromethyl)-1,5-dihydropyrazole-4-carboxamide.

Molecular Properties

Compound Name3-chloro-2-methyl-N-[2-(4-methylpentan-2-yl)phenyl]-5-(trifluoromethyl)-1,5-dihydropyrazole-4-carboxamide
PubChem CID143042044
Molecular FormulaC18H23ClF3N3O
Molecular Weight389.85 g/mol
Exact Mass389.15
IUPAC Name3-chloro-2-methyl-N-[2-(4-methylpentan-2-yl)phenyl]-5-(trifluoromethyl)-1,5-dihydropyrazole-4-carboxamide
SMILESCC(C)CC(C)c1ccccc1NC(=O)C1=C(Cl)N(C)NC1C(F)(F)F
InChIInChI=1S/C18H23ClF3N3O/c1-10(2)9-11(3)12-7-5-6-8-13(12)23-17(26)14-15(18(20,21)22)24-25(4)16(14)19/h5-8,10-11,15,24H,9H2,1-4H3,(H,23,26)
InChIKeyTZNKWJBZHDLNDU-UHFFFAOYSA-N
XLogP4.61
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.85
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-fluoro-N-[4-fluoro-2-(4-methylpentan-2-yl)phenyl]-2-methyl-5-(trifluoromethyl)-1,5-dihydropyrazole-4-carboxamide
CID 142926957
N-[2-(4-methylpentan-2-yl)phenyl]-1H-pyrrole-3-carboxamide
CID 141301148
2-methyl-N-[2-(4-methylpentan-2-yl)phenyl]-5-(trifluoromethyl)triazole-4-carboxamide
CID 142672745
3-chloro-N-[2-(4-methylpentan-2-yl)phenyl]thiophene-2-carboxamide
CID 86048853
2-ethyl-N-[2-(4-methylpentan-2-yl)phenyl]benzamide
CID 123240476
5-fluoro-1-methyl-N-[2-(4-methylpentan-2-yl)phenyl]pyrazole-4-carboxamide
CID 141244949
N-(2-butan-2-ylphenyl)-4-chloro-1-methylpyrazole-5-carboxamide
CID 6468411
2,6-dichloro-N-(2-propan-2-ylphenyl)benzamide
CID 4547297
2-amino-4-methyl-N-(2-propan-2-ylphenyl)pentanamide
CID 24703772
N-[2-[(2R)-butan-2-yl]phenyl]benzamide
CID 849169
(2,6-dichloro-4-methylphenoxy)-dimethoxy-sulfanylidene-λ5-phosphane;5-fluoro-1,3-dimethyl-N-[2-(4-methylpentan-2-yl)phenyl]pyrazole-4-carboxamide
CID 11842639
1,4-dimethyl-N-[2-(4-methylpentan-2-yl)phenyl]pyrrole-3-carbothioamide
CID 21051584

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-methyl-N-[2-(4-methylpentan-2-yl)phenyl]-5-(trifluoromethyl)-1,5-dihydropyrazole-4-carboxamide?
The IUPAC name of 3-chloro-2-methyl-N-[2-(4-methylpentan-2-yl)phenyl]-5-(trifluoromethyl)-1,5-dihydropyrazole-4-carboxamide (CID 143042044) is 3-chloro-2-methyl-N-[2-(4-methylpentan-2-yl)phenyl]-5-(trifluoromethyl)-1,5-dihydropyrazole-4-carboxamide.
What is the SMILES notation for 3-chloro-2-methyl-N-[2-(4-methylpentan-2-yl)phenyl]-5-(trifluoromethyl)-1,5-dihydropyrazole-4-carboxamide?
The canonical SMILES for 3-chloro-2-methyl-N-[2-(4-methylpentan-2-yl)phenyl]-5-(trifluoromethyl)-1,5-dihydropyrazole-4-carboxamide is CC(C)CC(C)c1ccccc1NC(=O)C1=C(Cl)N(C)NC1C(F)(F)F.
What is the InChIKey of 3-chloro-2-methyl-N-[2-(4-methylpentan-2-yl)phenyl]-5-(trifluoromethyl)-1,5-dihydropyrazole-4-carboxamide?
The InChIKey is TZNKWJBZHDLNDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClF3N3O/c1-10(2)9-11(3)12-7-5-6-8-13(12)23-17(26)14-15(18(20,21)22)24-25(4)16(14)19/h5-8,10-11,15,24H,9H2,1-4H3,(H,23,26).
What are the key properties of 3-chloro-2-methyl-N-[2-(4-methylpentan-2-yl)phenyl]-5-(trifluoromethyl)-1,5-dihydropyrazole-4-carboxamide?
3-chloro-2-methyl-N-[2-(4-methylpentan-2-yl)phenyl]-5-(trifluoromethyl)-1,5-dihydropyrazole-4-carboxamide has a molecular weight of 389.85 g/mol, XLogP of 4.61, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-methyl-N-[2-(4-methylpentan-2-yl)phenyl]-5-(trifluoromethyl)-1,5-dihydropyrazole-4-carboxamide is sourced from PubChem (CID 143042044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).