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

C20H19ClFN5O — CID 57382732

IUPAC4-chloro-N-[N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-N'-propan-2-ylcarbamimidoyl]benzamide
SMILESCC(C)/N=C(\NC(=O)c1ccc(Cl)cc1)Nc1cc(-c2ccc(F)cc2)[nH]n1
InChIInChI=1S/C20H19ClFN5O/c1-12(2)23-20(25-19(28)14-3-7-15(21)8-4-14)24-18-11-17(26-27-18)13-5-9-16(22)10-6-13/h3-12H,1-2H3,(H3,23,24,25,26,27,28)
InChIKeyJCUTUULDSQUJKV-UHFFFAOYSA-N
MW399.86 g/mol
LogP4.48
Rot. Bonds4

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

4-chloro-N-[N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-N'-propan-2-ylcarbamimidoyl]benzamide (PubChem CID 57382732) has the molecular formula C20H19ClFN5O and a molecular weight of 399.86 g/mol. Its IUPAC name is 4-chloro-N-[N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-N'-propan-2-ylcarbamimidoyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-N'-propan-2-ylcarbamimidoyl]benzamide
PubChem CID57382732
Molecular FormulaC20H19ClFN5O
Molecular Weight399.86 g/mol
Exact Mass399.13
IUPAC Name4-chloro-N-[N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-N'-propan-2-ylcarbamimidoyl]benzamide
SMILESCC(C)/N=C(\NC(=O)c1ccc(Cl)cc1)Nc1cc(-c2ccc(F)cc2)[nH]n1
InChIInChI=1S/C20H19ClFN5O/c1-12(2)23-20(25-19(28)14-3-7-15(21)8-4-14)24-18-11-17(26-27-18)13-5-9-16(22)10-6-13/h3-12H,1-2H3,(H3,23,24,25,26,27,28)
InChIKeyJCUTUULDSQUJKV-UHFFFAOYSA-N
XLogP4.48
TPSA82.17 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.86
LogP ≤ 54.48
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'-propan-2-ylcarbamimidoyl]benzamide?
The IUPAC name of 4-chloro-N-[N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-N'-propan-2-ylcarbamimidoyl]benzamide (CID 57382732) is 4-chloro-N-[N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-N'-propan-2-ylcarbamimidoyl]benzamide.
What is the SMILES notation for 4-chloro-N-[N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-N'-propan-2-ylcarbamimidoyl]benzamide?
The canonical SMILES for 4-chloro-N-[N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-N'-propan-2-ylcarbamimidoyl]benzamide is CC(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'-propan-2-ylcarbamimidoyl]benzamide?
The InChIKey is JCUTUULDSQUJKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClFN5O/c1-12(2)23-20(25-19(28)14-3-7-15(21)8-4-14)24-18-11-17(26-27-18)13-5-9-16(22)10-6-13/h3-12H,1-2H3,(H3,23,24,25,26,27,28).
What are the key properties of 4-chloro-N-[N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-N'-propan-2-ylcarbamimidoyl]benzamide?
4-chloro-N-[N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-N'-propan-2-ylcarbamimidoyl]benzamide has a molecular weight of 399.86 g/mol, XLogP of 4.48, 4 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'-propan-2-ylcarbamimidoyl]benzamide is sourced from PubChem (CID 57382732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).