N-[(E)-[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide

C16H12ClN5O4 — CID 6885235

IUPACN-[(E)-[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide
SMILESCc1cc(C(=O)N/N=C/c2ccc(-c3ccc([N+](=O)[O-])cc3Cl)o2)n[nH]1
InChIInChI=1S/C16H12ClN5O4/c1-9-6-14(20-19-9)16(23)21-18-8-11-3-5-15(26-11)12-4-2-10(22(24)25)7-13(12)17/h2-8H,1H3,(H,19,20)(H,21,23)/b18-8+
InChIKeySPQXPYXGMNMEAG-QGMBQPNBSA-N
MW373.76 g/mol
LogP3.30
Rot. Bonds5

About N-[(E)-[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide

N-[(E)-[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide (PubChem CID 6885235) has the molecular formula C16H12ClN5O4 and a molecular weight of 373.76 g/mol. Its IUPAC name is N-[(E)-[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(E)-[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide
PubChem CID6885235
Molecular FormulaC16H12ClN5O4
Molecular Weight373.76 g/mol
Exact Mass373.06
IUPAC NameN-[(E)-[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide
SMILESCc1cc(C(=O)N/N=C/c2ccc(-c3ccc([N+](=O)[O-])cc3Cl)o2)n[nH]1
InChIInChI=1S/C16H12ClN5O4/c1-9-6-14(20-19-9)16(23)21-18-8-11-3-5-15(26-11)12-4-2-10(22(24)25)7-13(12)17/h2-8H,1H3,(H,19,20)(H,21,23)/b18-8+
InChIKeySPQXPYXGMNMEAG-QGMBQPNBSA-N
XLogP3.30
TPSA126.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.76
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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-(2-chloro-4-nitrophenyl)furan-2-yl]methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide?
The IUPAC name of N-[(E)-[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide (CID 6885235) is N-[(E)-[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide.
What is the SMILES notation for N-[(E)-[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide?
The canonical SMILES for N-[(E)-[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide is Cc1cc(C(=O)N/N=C/c2ccc(-c3ccc([N+](=O)[O-])cc3Cl)o2)n[nH]1.
What is the InChIKey of N-[(E)-[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide?
The InChIKey is SPQXPYXGMNMEAG-QGMBQPNBSA-N. The full InChI is InChI=1S/C16H12ClN5O4/c1-9-6-14(20-19-9)16(23)21-18-8-11-3-5-15(26-11)12-4-2-10(22(24)25)7-13(12)17/h2-8H,1H3,(H,19,20)(H,21,23)/b18-8+.
What are the key properties of N-[(E)-[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide?
N-[(E)-[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide has a molecular weight of 373.76 g/mol, XLogP of 3.30, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 6885235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).