N-[N-[5-(3,5-difluorophenyl)-1H-pyrazol-3-yl]-N'-(2-methylpropyl)carbamimidoyl]-4-(trifluoromethyl)benzamide

C22H20F5N5O — CID 57382821

IUPACN-[N-[5-(3,5-difluorophenyl)-1H-pyrazol-3-yl]-N'-(2-methylpropyl)carbamimidoyl]-4-(trifluoromethyl)benzamide
SMILESCC(C)C/N=C(\NC(=O)c1ccc(C(F)(F)F)cc1)Nc1cc(-c2cc(F)cc(F)c2)[nH]n1
InChIInChI=1S/C22H20F5N5O/c1-12(2)11-28-21(30-20(33)13-3-5-15(6-4-13)22(25,26)27)29-19-10-18(31-32-19)14-7-16(23)9-17(24)8-14/h3-10,12H,11H2,1-2H3,(H3,28,29,30,31,32,33)
InChIKeyIUCIJWJWVFFBLN-UHFFFAOYSA-N
MW465.43 g/mol
LogP5.23
Rot. Bonds5

About N-[N-[5-(3,5-difluorophenyl)-1H-pyrazol-3-yl]-N'-(2-methylpropyl)carbamimidoyl]-4-(trifluoromethyl)benzamide

N-[N-[5-(3,5-difluorophenyl)-1H-pyrazol-3-yl]-N'-(2-methylpropyl)carbamimidoyl]-4-(trifluoromethyl)benzamide (PubChem CID 57382821) has the molecular formula C22H20F5N5O and a molecular weight of 465.43 g/mol. Its IUPAC name is N-[N-[5-(3,5-difluorophenyl)-1H-pyrazol-3-yl]-N'-(2-methylpropyl)carbamimidoyl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[N-[5-(3,5-difluorophenyl)-1H-pyrazol-3-yl]-N'-(2-methylpropyl)carbamimidoyl]-4-(trifluoromethyl)benzamide
PubChem CID57382821
Molecular FormulaC22H20F5N5O
Molecular Weight465.43 g/mol
Exact Mass465.16
IUPAC NameN-[N-[5-(3,5-difluorophenyl)-1H-pyrazol-3-yl]-N'-(2-methylpropyl)carbamimidoyl]-4-(trifluoromethyl)benzamide
SMILESCC(C)C/N=C(\NC(=O)c1ccc(C(F)(F)F)cc1)Nc1cc(-c2cc(F)cc(F)c2)[nH]n1
InChIInChI=1S/C22H20F5N5O/c1-12(2)11-28-21(30-20(33)13-3-5-15(6-4-13)22(25,26)27)29-19-10-18(31-32-19)14-7-16(23)9-17(24)8-14/h3-10,12H,11H2,1-2H3,(H3,28,29,30,31,32,33)
InChIKeyIUCIJWJWVFFBLN-UHFFFAOYSA-N
XLogP5.23
TPSA82.17 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.43
LogP ≤ 55.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-(1-methyl-3-phenylpyrazol-5-yl)benzamide
CID 2814962
N-(5-Cyclopropyl-1h-Pyrazol-3-Yl)benzene-1,4-Dicarboxamide
CID 5330977
N-(5-cyclopropyl-1H-pyrazol-3-yl)-3-(trifluoromethyl)benzamide
CID 5330981
4-{[(5-cyclopropyl-1H-pyrazol-3-yl)carbamoyl]methyl}benzamide
CID 5330999
N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[4-(3-fluorophenyl)phenyl]acetamide
CID 5331004
3-Phenylacetamidoaminopyrazole deriv. 39
CID 6538741
Benzamide, N-(5-methyl-1H-pyrazol-3-yl)-
CID 4247366
N-[1-(3-fluorophenyl)-3-methyl-1H-pyrazol-5-yl]-2-methylbenzamide
CID 1508258
3-fluoro-N-[3-methyl-1-(3-methylbenzyl)-1H-pyrazol-5-yl]benzamide
CID 1510958
N1-(3-phenyl-1H-pyrazol-5-yl)-2-fluorobenzamide
CID 339733
N1-(3-phenyl-1H-pyrazol-5-yl)benzamide
CID 339735
n-(1,3-Diphenyl-1h-pyrazol-5-yl)-4-fluorobenzamide
CID 11164167

Frequently Asked Questions

What is the IUPAC name of N-[N-[5-(3,5-difluorophenyl)-1H-pyrazol-3-yl]-N'-(2-methylpropyl)carbamimidoyl]-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[N-[5-(3,5-difluorophenyl)-1H-pyrazol-3-yl]-N'-(2-methylpropyl)carbamimidoyl]-4-(trifluoromethyl)benzamide (CID 57382821) is N-[N-[5-(3,5-difluorophenyl)-1H-pyrazol-3-yl]-N'-(2-methylpropyl)carbamimidoyl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[N-[5-(3,5-difluorophenyl)-1H-pyrazol-3-yl]-N'-(2-methylpropyl)carbamimidoyl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[N-[5-(3,5-difluorophenyl)-1H-pyrazol-3-yl]-N'-(2-methylpropyl)carbamimidoyl]-4-(trifluoromethyl)benzamide is CC(C)C/N=C(\NC(=O)c1ccc(C(F)(F)F)cc1)Nc1cc(-c2cc(F)cc(F)c2)[nH]n1.
What is the InChIKey of N-[N-[5-(3,5-difluorophenyl)-1H-pyrazol-3-yl]-N'-(2-methylpropyl)carbamimidoyl]-4-(trifluoromethyl)benzamide?
The InChIKey is IUCIJWJWVFFBLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F5N5O/c1-12(2)11-28-21(30-20(33)13-3-5-15(6-4-13)22(25,26)27)29-19-10-18(31-32-19)14-7-16(23)9-17(24)8-14/h3-10,12H,11H2,1-2H3,(H3,28,29,30,31,32,33).
What are the key properties of N-[N-[5-(3,5-difluorophenyl)-1H-pyrazol-3-yl]-N'-(2-methylpropyl)carbamimidoyl]-4-(trifluoromethyl)benzamide?
N-[N-[5-(3,5-difluorophenyl)-1H-pyrazol-3-yl]-N'-(2-methylpropyl)carbamimidoyl]-4-(trifluoromethyl)benzamide has a molecular weight of 465.43 g/mol, XLogP of 5.23, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N-[5-(3,5-difluorophenyl)-1H-pyrazol-3-yl]-N'-(2-methylpropyl)carbamimidoyl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 57382821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).