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

C17H12Cl2N4O4 — CID 19398846

IUPAC(E)-N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(5-nitrofuran-2-yl)prop-2-enamide
SMILESO=C(/C=C/c1ccc([N+](=O)[O-])o1)Nc1ccn(Cc2ccc(Cl)c(Cl)c2)n1
InChIInChI=1S/C17H12Cl2N4O4/c18-13-4-1-11(9-14(13)19)10-22-8-7-15(21-22)20-16(24)5-2-12-3-6-17(27-12)23(25)26/h1-9H,10H2,(H,20,21,24)/b5-2+
InChIKeyKNABEENGXBKCRA-GORDUTHDSA-N
MW407.21 g/mol
LogP4.39
Rot. Bonds6

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

(E)-N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(5-nitrofuran-2-yl)prop-2-enamide (PubChem CID 19398846) has the molecular formula C17H12Cl2N4O4 and a molecular weight of 407.21 g/mol. Its IUPAC name is (E)-N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(5-nitrofuran-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(5-nitrofuran-2-yl)prop-2-enamide
PubChem CID19398846
Molecular FormulaC17H12Cl2N4O4
Molecular Weight407.21 g/mol
Exact Mass406.02
IUPAC Name(E)-N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(5-nitrofuran-2-yl)prop-2-enamide
SMILESO=C(/C=C/c1ccc([N+](=O)[O-])o1)Nc1ccn(Cc2ccc(Cl)c(Cl)c2)n1
InChIInChI=1S/C17H12Cl2N4O4/c18-13-4-1-11(9-14(13)19)10-22-8-7-15(21-22)20-16(24)5-2-12-3-6-17(27-12)23(25)26/h1-9H,10H2,(H,20,21,24)/b5-2+
InChIKeyKNABEENGXBKCRA-GORDUTHDSA-N
XLogP4.39
TPSA103.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.21
LogP ≤ 54.39
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-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-(5-nitrofuran-2-yl)prop-2-enamide
CID 17285265
(E)-3-(2-chlorophenyl)-N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]prop-2-enamide
CID 19283652
(Z)-N-[4-(cyanomethyl)phenyl]-3-(5-nitrofuran-2-yl)prop-2-enamide
CID 22299025
(E)-N-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]-3-(5-nitrofuran-2-yl)prop-2-enamide
CID 19408508
(E)-N-(4-chloro-2,5-dimethoxyphenyl)-3-(5-nitrofuran-2-yl)prop-2-enamide
CID 9092235
(E)-N-[(2,5-dimethylpyrazol-3-yl)methyl]-3-(5-nitrofuran-2-yl)prop-2-enamide
CID 19292693
(E)-1-(3,4-dichlorophenyl)-3-[5-[(3-nitropyrazol-1-yl)methyl]furan-2-yl]prop-2-en-1-one
CID 19570867
(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
1-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-[1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19399326
(E)-N-[(4-methylphenyl)methyl]-3-(5-nitrofuran-2-yl)prop-2-enamide
CID 9085952

Frequently Asked Questions

What is the IUPAC name of (E)-N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(5-nitrofuran-2-yl)prop-2-enamide?
The IUPAC name of (E)-N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(5-nitrofuran-2-yl)prop-2-enamide (CID 19398846) is (E)-N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(5-nitrofuran-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(5-nitrofuran-2-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[1-[(3,4-dichlorophenyl)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)c(Cl)c2)n1.
What is the InChIKey of (E)-N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(5-nitrofuran-2-yl)prop-2-enamide?
The InChIKey is KNABEENGXBKCRA-GORDUTHDSA-N. The full InChI is InChI=1S/C17H12Cl2N4O4/c18-13-4-1-11(9-14(13)19)10-22-8-7-15(21-22)20-16(24)5-2-12-3-6-17(27-12)23(25)26/h1-9H,10H2,(H,20,21,24)/b5-2+.
What are the key properties of (E)-N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(5-nitrofuran-2-yl)prop-2-enamide?
(E)-N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(5-nitrofuran-2-yl)prop-2-enamide has a molecular weight of 407.21 g/mol, XLogP of 4.39, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(5-nitrofuran-2-yl)prop-2-enamide is sourced from PubChem (CID 19398846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).