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

C21H20F3N5O — CID 57383368

IUPACN-[N-[5-(3,5-difluorophenyl)-1H-pyrazol-3-yl]-N'-(2-methylpropyl)carbamimidoyl]-4-fluorobenzamide
SMILESCC(C)C/N=C(\NC(=O)c1ccc(F)cc1)Nc1cc(-c2cc(F)cc(F)c2)[nH]n1
InChIInChI=1S/C21H20F3N5O/c1-12(2)11-25-21(27-20(30)13-3-5-15(22)6-4-13)26-19-10-18(28-29-19)14-7-16(23)9-17(24)8-14/h3-10,12H,11H2,1-2H3,(H3,25,26,27,28,29,30)
InChIKeyUJDKDTCBIMYTJD-UHFFFAOYSA-N
MW415.42 g/mol
LogP4.35
Rot. Bonds5

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

N-[N-[5-(3,5-difluorophenyl)-1H-pyrazol-3-yl]-N'-(2-methylpropyl)carbamimidoyl]-4-fluorobenzamide (PubChem CID 57383368) has the molecular formula C21H20F3N5O and a molecular weight of 415.42 g/mol. Its IUPAC name is N-[N-[5-(3,5-difluorophenyl)-1H-pyrazol-3-yl]-N'-(2-methylpropyl)carbamimidoyl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[N-[5-(3,5-difluorophenyl)-1H-pyrazol-3-yl]-N'-(2-methylpropyl)carbamimidoyl]-4-fluorobenzamide
PubChem CID57383368
Molecular FormulaC21H20F3N5O
Molecular Weight415.42 g/mol
Exact Mass415.16
IUPAC NameN-[N-[5-(3,5-difluorophenyl)-1H-pyrazol-3-yl]-N'-(2-methylpropyl)carbamimidoyl]-4-fluorobenzamide
SMILESCC(C)C/N=C(\NC(=O)c1ccc(F)cc1)Nc1cc(-c2cc(F)cc(F)c2)[nH]n1
InChIInChI=1S/C21H20F3N5O/c1-12(2)11-25-21(27-20(30)13-3-5-15(22)6-4-13)26-19-10-18(28-29-19)14-7-16(23)9-17(24)8-14/h3-10,12H,11H2,1-2H3,(H3,25,26,27,28,29,30)
InChIKeyUJDKDTCBIMYTJD-UHFFFAOYSA-N
XLogP4.35
TPSA82.17 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.42
LogP ≤ 54.35
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-(5-Cyclopropyl-1h-Pyrazol-3-Yl)Benzamide
CID 449088
N-(1,3-diphenyl-1H-pyrazol-5-yl)benzamide
CID 4156919
N-(1-methyl-3-phenylpyrazol-5-yl)benzamide
CID 2814962
N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-fluoro-2-phenylacetamide
CID 5330942
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
4-[(5-Methyl-1h-Pyrazol-3-Yl)amino]-2-Phenylphthalazin-1(2h)-One
CID 11652621
Benzamide, N-(5-methyl-1H-pyrazol-3-yl)-
CID 4247366
N-[1-(3-fluorophenyl)-3-methyl-1H-pyrazol-5-yl]-2-methylbenzamide
CID 1508258

Frequently Asked Questions

What is the IUPAC name of N-[N-[5-(3,5-difluorophenyl)-1H-pyrazol-3-yl]-N'-(2-methylpropyl)carbamimidoyl]-4-fluorobenzamide?
The IUPAC name of N-[N-[5-(3,5-difluorophenyl)-1H-pyrazol-3-yl]-N'-(2-methylpropyl)carbamimidoyl]-4-fluorobenzamide (CID 57383368) is N-[N-[5-(3,5-difluorophenyl)-1H-pyrazol-3-yl]-N'-(2-methylpropyl)carbamimidoyl]-4-fluorobenzamide.
What is the SMILES notation for N-[N-[5-(3,5-difluorophenyl)-1H-pyrazol-3-yl]-N'-(2-methylpropyl)carbamimidoyl]-4-fluorobenzamide?
The canonical SMILES for N-[N-[5-(3,5-difluorophenyl)-1H-pyrazol-3-yl]-N'-(2-methylpropyl)carbamimidoyl]-4-fluorobenzamide is CC(C)C/N=C(\NC(=O)c1ccc(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-fluorobenzamide?
The InChIKey is UJDKDTCBIMYTJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N5O/c1-12(2)11-25-21(27-20(30)13-3-5-15(22)6-4-13)26-19-10-18(28-29-19)14-7-16(23)9-17(24)8-14/h3-10,12H,11H2,1-2H3,(H3,25,26,27,28,29,30).
What are the key properties of N-[N-[5-(3,5-difluorophenyl)-1H-pyrazol-3-yl]-N'-(2-methylpropyl)carbamimidoyl]-4-fluorobenzamide?
N-[N-[5-(3,5-difluorophenyl)-1H-pyrazol-3-yl]-N'-(2-methylpropyl)carbamimidoyl]-4-fluorobenzamide has a molecular weight of 415.42 g/mol, XLogP of 4.35, 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-fluorobenzamide is sourced from PubChem (CID 57383368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).