N-[(4-tert-butylphenyl)methyl]-4-chloro-3-(2-fluoroethyl)-1-methylpyrazole-5-carboxamide

C18H23ClFN3O — CID 25137068

IUPACN-[(4-tert-butylphenyl)methyl]-4-chloro-3-(2-fluoroethyl)-1-methylpyrazole-5-carboxamide
SMILESCn1nc(CCF)c(Cl)c1C(=O)NCc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C18H23ClFN3O/c1-18(2,3)13-7-5-12(6-8-13)11-21-17(24)16-15(19)14(9-10-20)22-23(16)4/h5-8H,9-11H2,1-4H3,(H,21,24)
InChIKeyBGAMVHVQGAGJSP-UHFFFAOYSA-N
MW351.85 g/mol
LogP3.81
Rot. Bonds5

About N-[(4-tert-butylphenyl)methyl]-4-chloro-3-(2-fluoroethyl)-1-methylpyrazole-5-carboxamide

N-[(4-tert-butylphenyl)methyl]-4-chloro-3-(2-fluoroethyl)-1-methylpyrazole-5-carboxamide (PubChem CID 25137068) has the molecular formula C18H23ClFN3O and a molecular weight of 351.85 g/mol. Its IUPAC name is N-[(4-tert-butylphenyl)methyl]-4-chloro-3-(2-fluoroethyl)-1-methylpyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(4-tert-butylphenyl)methyl]-4-chloro-3-(2-fluoroethyl)-1-methylpyrazole-5-carboxamide
PubChem CID25137068
Molecular FormulaC18H23ClFN3O
Molecular Weight351.85 g/mol
Exact Mass351.15
IUPAC NameN-[(4-tert-butylphenyl)methyl]-4-chloro-3-(2-fluoroethyl)-1-methylpyrazole-5-carboxamide
SMILESCn1nc(CCF)c(Cl)c1C(=O)NCc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C18H23ClFN3O/c1-18(2,3)13-7-5-12(6-8-13)11-21-17(24)16-15(19)14(9-10-20)22-23(16)4/h5-8H,9-11H2,1-4H3,(H,21,24)
InChIKeyBGAMVHVQGAGJSP-UHFFFAOYSA-N
XLogP3.81
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.85
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Tebufenpyrad
CID 86354
5-acetyl-N-[(4-tert-butylphenyl)methyl]-4-chloro-2-methylpyrazole-3-carboxamide
CID 59678617
Dipeptidyl nitrile inhibitor, 23
CID 44224133
Cathepsin inhibitor 1
CID 44224135
N-(4-chlorophenyl)-5-methyl-2-[(4-methylphenyl)methyl]-3-pyrazolecarboxamide
CID 2747052
N-(2-chlorophenyl)-5-methyl-2-[(4-methylphenyl)methyl]pyrazole-3-carboxamide
CID 2747053
4-chloro-N-(4-chlorobenzyl)-1,3-dimethyl-1H-pyrazole-5-carboxamide
CID 1231799
2-[4-[[(4-Chloro-5-ethyl-2-methylpyrazole-3-carbonyl)amino]methyl]phenyl]-2-methylpropanoic acid
CID 139598008
Dipeptidyl nitrile inhibitor, 19
CID 44224129
Dipeptidyl nitrile inhibitor, 24
CID 44224134
N-(2-Chloro-4-Fluorobenzyl)-4-[(3,5-Dimethyl-1h-Pyrazol-1-Yl)methyl]benzamide
CID 91820715
4-[(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-(2-fluorophenyl)benzamide
CID 1303969

Frequently Asked Questions

What is the IUPAC name of N-[(4-tert-butylphenyl)methyl]-4-chloro-3-(2-fluoroethyl)-1-methylpyrazole-5-carboxamide?
The IUPAC name of N-[(4-tert-butylphenyl)methyl]-4-chloro-3-(2-fluoroethyl)-1-methylpyrazole-5-carboxamide (CID 25137068) is N-[(4-tert-butylphenyl)methyl]-4-chloro-3-(2-fluoroethyl)-1-methylpyrazole-5-carboxamide.
What is the SMILES notation for N-[(4-tert-butylphenyl)methyl]-4-chloro-3-(2-fluoroethyl)-1-methylpyrazole-5-carboxamide?
The canonical SMILES for N-[(4-tert-butylphenyl)methyl]-4-chloro-3-(2-fluoroethyl)-1-methylpyrazole-5-carboxamide is Cn1nc(CCF)c(Cl)c1C(=O)NCc1ccc(C(C)(C)C)cc1.
What is the InChIKey of N-[(4-tert-butylphenyl)methyl]-4-chloro-3-(2-fluoroethyl)-1-methylpyrazole-5-carboxamide?
The InChIKey is BGAMVHVQGAGJSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClFN3O/c1-18(2,3)13-7-5-12(6-8-13)11-21-17(24)16-15(19)14(9-10-20)22-23(16)4/h5-8H,9-11H2,1-4H3,(H,21,24).
What are the key properties of N-[(4-tert-butylphenyl)methyl]-4-chloro-3-(2-fluoroethyl)-1-methylpyrazole-5-carboxamide?
N-[(4-tert-butylphenyl)methyl]-4-chloro-3-(2-fluoroethyl)-1-methylpyrazole-5-carboxamide has a molecular weight of 351.85 g/mol, XLogP of 3.81, 5 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-3-(2-fluoroethyl)-1-methylpyrazole-5-carboxamide is sourced from PubChem (CID 25137068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).