4-chloro-N-[N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-N'-(2-methylpropyl)carbamimidoyl]benzamide

C21H21ClFN5O — CID 57382733

IUPAC4-chloro-N-[N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-N'-(2-methylpropyl)carbamimidoyl]benzamide
SMILESCC(C)C/N=C(\NC(=O)c1ccc(Cl)cc1)Nc1cc(-c2ccc(F)cc2)[nH]n1
InChIInChI=1S/C21H21ClFN5O/c1-13(2)12-24-21(26-20(29)15-3-7-16(22)8-4-15)25-19-11-18(27-28-19)14-5-9-17(23)10-6-14/h3-11,13H,12H2,1-2H3,(H3,24,25,26,27,28,29)
InChIKeyRAUYASAUPZZDBK-UHFFFAOYSA-N
MW413.88 g/mol
LogP4.72
Rot. Bonds5

About 4-chloro-N-[N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-N'-(2-methylpropyl)carbamimidoyl]benzamide

4-chloro-N-[N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-N'-(2-methylpropyl)carbamimidoyl]benzamide (PubChem CID 57382733) has the molecular formula C21H21ClFN5O and a molecular weight of 413.88 g/mol. Its IUPAC name is 4-chloro-N-[N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-N'-(2-methylpropyl)carbamimidoyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-N'-(2-methylpropyl)carbamimidoyl]benzamide
PubChem CID57382733
Molecular FormulaC21H21ClFN5O
Molecular Weight413.88 g/mol
Exact Mass413.14
IUPAC Name4-chloro-N-[N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-N'-(2-methylpropyl)carbamimidoyl]benzamide
SMILESCC(C)C/N=C(\NC(=O)c1ccc(Cl)cc1)Nc1cc(-c2ccc(F)cc2)[nH]n1
InChIInChI=1S/C21H21ClFN5O/c1-13(2)12-24-21(26-20(29)15-3-7-16(22)8-4-15)25-19-11-18(27-28-19)14-5-9-17(23)10-6-14/h3-11,13H,12H2,1-2H3,(H3,24,25,26,27,28,29)
InChIKeyRAUYASAUPZZDBK-UHFFFAOYSA-N
XLogP4.72
TPSA82.17 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.88
LogP ≤ 54.72
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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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-N'-(2-methylpropyl)carbamimidoyl]benzamide?
The IUPAC name of 4-chloro-N-[N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-N'-(2-methylpropyl)carbamimidoyl]benzamide (CID 57382733) is 4-chloro-N-[N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-N'-(2-methylpropyl)carbamimidoyl]benzamide.
What is the SMILES notation for 4-chloro-N-[N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-N'-(2-methylpropyl)carbamimidoyl]benzamide?
The canonical SMILES for 4-chloro-N-[N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-N'-(2-methylpropyl)carbamimidoyl]benzamide is CC(C)C/N=C(\NC(=O)c1ccc(Cl)cc1)Nc1cc(-c2ccc(F)cc2)[nH]n1.
What is the InChIKey of 4-chloro-N-[N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-N'-(2-methylpropyl)carbamimidoyl]benzamide?
The InChIKey is RAUYASAUPZZDBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClFN5O/c1-13(2)12-24-21(26-20(29)15-3-7-16(22)8-4-15)25-19-11-18(27-28-19)14-5-9-17(23)10-6-14/h3-11,13H,12H2,1-2H3,(H3,24,25,26,27,28,29).
What are the key properties of 4-chloro-N-[N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-N'-(2-methylpropyl)carbamimidoyl]benzamide?
4-chloro-N-[N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-N'-(2-methylpropyl)carbamimidoyl]benzamide has a molecular weight of 413.88 g/mol, XLogP of 4.72, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-N'-(2-methylpropyl)carbamimidoyl]benzamide is sourced from PubChem (CID 57382733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).