4-[N-(2-chlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]-N-[5-(furan-2-yl)-1H-pyrazol-3-yl]benzamide

C24H17ClF3N5O2 — CID 91431086

IUPAC4-[N-(2-chlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]-N-[5-(furan-2-yl)-1H-pyrazol-3-yl]benzamide
SMILES[H]/N=C(/C/C(=N\c1ccccc1Cl)c1ccc(C(=O)Nc2cc(-c3ccco3)[nH]n2)cc1)C(F)(F)F
InChIInChI=1S/C24H17ClF3N5O2/c25-16-4-1-2-5-17(16)30-18(12-21(29)24(26,27)28)14-7-9-15(10-8-14)23(34)31-22-13-19(32-33-22)20-6-3-11-35-20/h1-11,13,29H,12H2,(H2,31,32,33,34)/b29-21-,30-18+
InChIKeyLAKDDIZKCLJVBH-VDQJILFHSA-N
MW499.88 g/mol
LogP6.67
Rot. Bonds7

About 4-[N-(2-chlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]-N-[5-(furan-2-yl)-1H-pyrazol-3-yl]benzamide

4-[N-(2-chlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]-N-[5-(furan-2-yl)-1H-pyrazol-3-yl]benzamide (PubChem CID 91431086) has the molecular formula C24H17ClF3N5O2 and a molecular weight of 499.88 g/mol. Its IUPAC name is 4-[N-(2-chlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]-N-[5-(furan-2-yl)-1H-pyrazol-3-yl]benzamide.

Molecular Properties

Compound Name4-[N-(2-chlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]-N-[5-(furan-2-yl)-1H-pyrazol-3-yl]benzamide
PubChem CID91431086
Molecular FormulaC24H17ClF3N5O2
Molecular Weight499.88 g/mol
Exact Mass499.10
IUPAC Name4-[N-(2-chlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]-N-[5-(furan-2-yl)-1H-pyrazol-3-yl]benzamide
SMILES[H]/N=C(/C/C(=N\c1ccccc1Cl)c1ccc(C(=O)Nc2cc(-c3ccco3)[nH]n2)cc1)C(F)(F)F
InChIInChI=1S/C24H17ClF3N5O2/c25-16-4-1-2-5-17(16)30-18(12-21(29)24(26,27)28)14-7-9-15(10-8-14)23(34)31-22-13-19(32-33-22)20-6-3-11-35-20/h1-11,13,29H,12H2,(H2,31,32,33,34)/b29-21-,30-18+
InChIKeyLAKDDIZKCLJVBH-VDQJILFHSA-N
XLogP6.67
TPSA107.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.88
LogP ≤ 56.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[N-(2-chlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]-N-[5-(furan-2-yl)-1H-pyrazol-3-yl]benzamide?
The IUPAC name of 4-[N-(2-chlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]-N-[5-(furan-2-yl)-1H-pyrazol-3-yl]benzamide (CID 91431086) is 4-[N-(2-chlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]-N-[5-(furan-2-yl)-1H-pyrazol-3-yl]benzamide.
What is the SMILES notation for 4-[N-(2-chlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]-N-[5-(furan-2-yl)-1H-pyrazol-3-yl]benzamide?
The canonical SMILES for 4-[N-(2-chlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]-N-[5-(furan-2-yl)-1H-pyrazol-3-yl]benzamide is [H]/N=C(/C/C(=N\c1ccccc1Cl)c1ccc(C(=O)Nc2cc(-c3ccco3)[nH]n2)cc1)C(F)(F)F.
What is the InChIKey of 4-[N-(2-chlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]-N-[5-(furan-2-yl)-1H-pyrazol-3-yl]benzamide?
The InChIKey is LAKDDIZKCLJVBH-VDQJILFHSA-N. The full InChI is InChI=1S/C24H17ClF3N5O2/c25-16-4-1-2-5-17(16)30-18(12-21(29)24(26,27)28)14-7-9-15(10-8-14)23(34)31-22-13-19(32-33-22)20-6-3-11-35-20/h1-11,13,29H,12H2,(H2,31,32,33,34)/b29-21-,30-18+.
What are the key properties of 4-[N-(2-chlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]-N-[5-(furan-2-yl)-1H-pyrazol-3-yl]benzamide?
4-[N-(2-chlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]-N-[5-(furan-2-yl)-1H-pyrazol-3-yl]benzamide has a molecular weight of 499.88 g/mol, XLogP of 6.67, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[N-(2-chlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]-N-[5-(furan-2-yl)-1H-pyrazol-3-yl]benzamide is sourced from PubChem (CID 91431086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).