N-[(4-tert-butylphenyl)methyl]-4-chloro-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide

C17H19ClF3N3O — CID 24865554

IUPACN-[(4-tert-butylphenyl)methyl]-4-chloro-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCn1nc(C(F)(F)F)c(Cl)c1C(=O)NCc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C17H19ClF3N3O/c1-16(2,3)11-7-5-10(6-8-11)9-22-15(25)13-12(18)14(17(19,20)21)23-24(13)4/h5-8H,9H2,1-4H3,(H,22,25)
InChIKeyKTVSHCDKPFCMOV-UHFFFAOYSA-N
MW373.81 g/mol
LogP4.32
Rot. Bonds3

About N-[(4-tert-butylphenyl)methyl]-4-chloro-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide

N-[(4-tert-butylphenyl)methyl]-4-chloro-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 24865554) has the molecular formula C17H19ClF3N3O and a molecular weight of 373.81 g/mol. Its IUPAC name is N-[(4-tert-butylphenyl)methyl]-4-chloro-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(4-tert-butylphenyl)methyl]-4-chloro-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID24865554
Molecular FormulaC17H19ClF3N3O
Molecular Weight373.81 g/mol
Exact Mass373.12
IUPAC NameN-[(4-tert-butylphenyl)methyl]-4-chloro-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCn1nc(C(F)(F)F)c(Cl)c1C(=O)NCc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C17H19ClF3N3O/c1-16(2,3)11-7-5-10(6-8-11)9-22-15(25)13-12(18)14(17(19,20)21)23-24(13)4/h5-8H,9H2,1-4H3,(H,22,25)
InChIKeyKTVSHCDKPFCMOV-UHFFFAOYSA-N
XLogP4.32
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.81
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-acetyl-N-[(4-tert-butylphenyl)methyl]-4-chloro-1-methylpyrazole-5-carboxamide
CID 59678617
1-[5-[(4-tert-butylphenyl)methylcarbamoyl]-4-chloro-1-methylpyrazol-3-yl]ethyl thiohypofluorite
CID 143094995
N-[(4-tert-butylphenyl)methyl]-4-chloro-3-cyclopropyl-1-methylpyrazole-5-carboxamide
CID 14460888
N-[(4-tert-butylphenyl)methyl]-4-chloro-5-(1,1-difluoroethyl)-1-methylpyrazole-3-carboxamide
CID 24865553
4-chloro-N-(2-hydroxyethyl)-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 19481557
4-chloro-1-methyl-N-(thiophen-2-ylmethyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 4772994
4-chloro-N-[(1-ethylpyrazol-3-yl)methyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 19481676
4-chloro-3-ethyl-1-methyl-N-[[4-[4-(trifluoromethyl)phenoxy]phenyl]methyl]pyrazole-5-carboxamide
CID 15008416
4-acetamido-N-[(4-tert-butylphenyl)methyl]-1,3-dimethylpyrazole-5-carboxamide
CID 14460811
[[(1S)-1-[5-[(4-tert-butylphenyl)methylcarbamoyl]-4-chloro-1-methylpyrazol-3-yl]ethyl]amino] methanesulfonate
CID 163754005
4-chloro-3-ethyl-N-[(4-ethylphenyl)methyl]-1-methylpyrazole-5-carboxamide
CID 14460827
4-chloro-1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl chloride
CID 14836867

Frequently Asked Questions

What is the IUPAC name of N-[(4-tert-butylphenyl)methyl]-4-chloro-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of N-[(4-tert-butylphenyl)methyl]-4-chloro-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 24865554) is N-[(4-tert-butylphenyl)methyl]-4-chloro-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for N-[(4-tert-butylphenyl)methyl]-4-chloro-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for N-[(4-tert-butylphenyl)methyl]-4-chloro-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide is Cn1nc(C(F)(F)F)c(Cl)c1C(=O)NCc1ccc(C(C)(C)C)cc1.
What is the InChIKey of N-[(4-tert-butylphenyl)methyl]-4-chloro-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is KTVSHCDKPFCMOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClF3N3O/c1-16(2,3)11-7-5-10(6-8-11)9-22-15(25)13-12(18)14(17(19,20)21)23-24(13)4/h5-8H,9H2,1-4H3,(H,22,25).
What are the key properties of N-[(4-tert-butylphenyl)methyl]-4-chloro-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
N-[(4-tert-butylphenyl)methyl]-4-chloro-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 373.81 g/mol, XLogP of 4.32, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-tert-butylphenyl)methyl]-4-chloro-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 24865554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).