N-[(E)-[5-(3-chlorophenyl)furan-2-yl]methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide

C16H13ClN4O2 — CID 6870823

IUPACN-[(E)-[5-(3-chlorophenyl)furan-2-yl]methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide
SMILESCc1cc(C(=O)N/N=C/c2ccc(-c3cccc(Cl)c3)o2)n[nH]1
InChIInChI=1S/C16H13ClN4O2/c1-10-7-14(20-19-10)16(22)21-18-9-13-5-6-15(23-13)11-3-2-4-12(17)8-11/h2-9H,1H3,(H,19,20)(H,21,22)/b18-9+
InChIKeyFPYMBGVGOHUINP-GIJQJNRQSA-N
MW328.76 g/mol
LogP3.40
Rot. Bonds4

About N-[(E)-[5-(3-chlorophenyl)furan-2-yl]methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide

N-[(E)-[5-(3-chlorophenyl)furan-2-yl]methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide (PubChem CID 6870823) has the molecular formula C16H13ClN4O2 and a molecular weight of 328.76 g/mol. Its IUPAC name is N-[(E)-[5-(3-chlorophenyl)furan-2-yl]methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(E)-[5-(3-chlorophenyl)furan-2-yl]methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide
PubChem CID6870823
Molecular FormulaC16H13ClN4O2
Molecular Weight328.76 g/mol
Exact Mass328.07
IUPAC NameN-[(E)-[5-(3-chlorophenyl)furan-2-yl]methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide
SMILESCc1cc(C(=O)N/N=C/c2ccc(-c3cccc(Cl)c3)o2)n[nH]1
InChIInChI=1S/C16H13ClN4O2/c1-10-7-14(20-19-10)16(22)21-18-9-13-5-6-15(23-13)11-3-2-4-12(17)8-11/h2-9H,1H3,(H,19,20)(H,21,22)/b18-9+
InChIKeyFPYMBGVGOHUINP-GIJQJNRQSA-N
XLogP3.40
TPSA83.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.76
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-[5-(3-chlorophenyl)furan-2-yl]methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide?
The IUPAC name of N-[(E)-[5-(3-chlorophenyl)furan-2-yl]methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide (CID 6870823) is N-[(E)-[5-(3-chlorophenyl)furan-2-yl]methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide.
What is the SMILES notation for N-[(E)-[5-(3-chlorophenyl)furan-2-yl]methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide?
The canonical SMILES for N-[(E)-[5-(3-chlorophenyl)furan-2-yl]methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide is Cc1cc(C(=O)N/N=C/c2ccc(-c3cccc(Cl)c3)o2)n[nH]1.
What is the InChIKey of N-[(E)-[5-(3-chlorophenyl)furan-2-yl]methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide?
The InChIKey is FPYMBGVGOHUINP-GIJQJNRQSA-N. The full InChI is InChI=1S/C16H13ClN4O2/c1-10-7-14(20-19-10)16(22)21-18-9-13-5-6-15(23-13)11-3-2-4-12(17)8-11/h2-9H,1H3,(H,19,20)(H,21,22)/b18-9+.
What are the key properties of N-[(E)-[5-(3-chlorophenyl)furan-2-yl]methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide?
N-[(E)-[5-(3-chlorophenyl)furan-2-yl]methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide has a molecular weight of 328.76 g/mol, XLogP of 3.40, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[5-(3-chlorophenyl)furan-2-yl]methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 6870823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).