(E)-N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-(5-nitrofuran-2-yl)prop-2-enamide

C17H13ClN4O4 — CID 17285265

IUPAC(E)-N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-(5-nitrofuran-2-yl)prop-2-enamide
SMILESO=C(/C=C/c1ccc([N+](=O)[O-])o1)Nc1ccn(Cc2ccc(Cl)cc2)n1
InChIInChI=1S/C17H13ClN4O4/c18-13-3-1-12(2-4-13)11-21-10-9-15(20-21)19-16(23)7-5-14-6-8-17(26-14)22(24)25/h1-10H,11H2,(H,19,20,23)/b7-5+
InChIKeyKNSPBFSDKUIARN-FNORWQNLSA-N
MW372.77 g/mol
LogP3.74
Rot. Bonds6

About (E)-N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-(5-nitrofuran-2-yl)prop-2-enamide

(E)-N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-(5-nitrofuran-2-yl)prop-2-enamide (PubChem CID 17285265) has the molecular formula C17H13ClN4O4 and a molecular weight of 372.77 g/mol. Its IUPAC name is (E)-N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-(5-nitrofuran-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-(5-nitrofuran-2-yl)prop-2-enamide
PubChem CID17285265
Molecular FormulaC17H13ClN4O4
Molecular Weight372.77 g/mol
Exact Mass372.06
IUPAC Name(E)-N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-(5-nitrofuran-2-yl)prop-2-enamide
SMILESO=C(/C=C/c1ccc([N+](=O)[O-])o1)Nc1ccn(Cc2ccc(Cl)cc2)n1
InChIInChI=1S/C17H13ClN4O4/c18-13-3-1-12(2-4-13)11-21-10-9-15(20-21)19-16(23)7-5-14-6-8-17(26-14)22(24)25/h1-10H,11H2,(H,19,20,23)/b7-5+
InChIKeyKNSPBFSDKUIARN-FNORWQNLSA-N
XLogP3.74
TPSA103.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.77
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(5-nitrofuran-2-yl)prop-2-enamide
CID 19398846
(E)-3-(2-chlorophenyl)-N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]prop-2-enamide
CID 19283652
N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-4-nitrobenzamide
CID 17285370
(Z)-N-[4-(cyanomethyl)phenyl]-3-(5-nitrofuran-2-yl)prop-2-enamide
CID 22299025
(E)-N-[3-(4-chloropyrazol-1-yl)propyl]-3-(5-nitrofuran-2-yl)prop-2-enamide
CID 19330216
(E)-N-[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(3-nitrophenyl)prop-2-enamide
CID 19345240
(E)-N-(2,4-difluorophenyl)-3-(5-nitrofuran-2-yl)prop-2-enamide
CID 7039893
4-bromo-N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-5-nitro-1H-pyrazole-3-carboxamide
CID 135829892
2-(4-chlorophenoxy)-N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]acetamide
CID 19283650
(E)-N-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(5-nitrofuran-2-yl)prop-2-enamide
CID 19408066
(E)-N-[(2,5-dimethylpyrazol-3-yl)methyl]-3-(5-nitrofuran-2-yl)prop-2-enamide
CID 19292693
2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]acetamide
CID 19529556

Frequently Asked Questions

What is the IUPAC name of (E)-N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-(5-nitrofuran-2-yl)prop-2-enamide?
The IUPAC name of (E)-N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-(5-nitrofuran-2-yl)prop-2-enamide (CID 17285265) is (E)-N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-(5-nitrofuran-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-(5-nitrofuran-2-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-(5-nitrofuran-2-yl)prop-2-enamide is O=C(/C=C/c1ccc([N+](=O)[O-])o1)Nc1ccn(Cc2ccc(Cl)cc2)n1.
What is the InChIKey of (E)-N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-(5-nitrofuran-2-yl)prop-2-enamide?
The InChIKey is KNSPBFSDKUIARN-FNORWQNLSA-N. The full InChI is InChI=1S/C17H13ClN4O4/c18-13-3-1-12(2-4-13)11-21-10-9-15(20-21)19-16(23)7-5-14-6-8-17(26-14)22(24)25/h1-10H,11H2,(H,19,20,23)/b7-5+.
What are the key properties of (E)-N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-(5-nitrofuran-2-yl)prop-2-enamide?
(E)-N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-(5-nitrofuran-2-yl)prop-2-enamide has a molecular weight of 372.77 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-(5-nitrofuran-2-yl)prop-2-enamide is sourced from PubChem (CID 17285265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).