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

C18H16N4O5 — CID 19408508

IUPAC(E)-N-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]-3-(5-nitrofuran-2-yl)prop-2-enamide
SMILESCOc1cccc(Cn2cc(NC(=O)/C=C/c3ccc([N+](=O)[O-])o3)cn2)c1
InChIInChI=1S/C18H16N4O5/c1-26-16-4-2-3-13(9-16)11-21-12-14(10-19-21)20-17(23)7-5-15-6-8-18(27-15)22(24)25/h2-10,12H,11H2,1H3,(H,20,23)/b7-5+
InChIKeyJUAMVQQIDXRYBL-FNORWQNLSA-N
MW368.35 g/mol
LogP3.09
Rot. Bonds7

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

(E)-N-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]-3-(5-nitrofuran-2-yl)prop-2-enamide (PubChem CID 19408508) has the molecular formula C18H16N4O5 and a molecular weight of 368.35 g/mol. Its IUPAC name is (E)-N-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]-3-(5-nitrofuran-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]-3-(5-nitrofuran-2-yl)prop-2-enamide
PubChem CID19408508
Molecular FormulaC18H16N4O5
Molecular Weight368.35 g/mol
Exact Mass368.11
IUPAC Name(E)-N-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]-3-(5-nitrofuran-2-yl)prop-2-enamide
SMILESCOc1cccc(Cn2cc(NC(=O)/C=C/c3ccc([N+](=O)[O-])o3)cn2)c1
InChIInChI=1S/C18H16N4O5/c1-26-16-4-2-3-13(9-16)11-21-12-14(10-19-21)20-17(23)7-5-15-6-8-18(27-15)22(24)25/h2-10,12H,11H2,1H3,(H,20,23)/b7-5+
InChIKeyJUAMVQQIDXRYBL-FNORWQNLSA-N
XLogP3.09
TPSA112.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.35
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

N-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]-2-methyl-3-(4-nitropyrazol-1-yl)propanamide
CID 19562537
N-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]pentanamide
CID 35521519
N-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]butanamide
CID 19410275
2-(4-methoxyphenyl)-N-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]acetamide
CID 35521443
2-(3-methoxy-4-nitropyrazol-1-yl)-N-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]propanamide
CID 19528274
N-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]-3-(3-nitropyrazol-1-yl)propanamide
CID 19565937
(E)-N-(1-benzylpyrazol-4-yl)-3-(3-nitrophenyl)prop-2-enamide
CID 19395743
N-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]-3-(5-methyl-3-nitropyrazol-1-yl)propanamide
CID 19541833
(E)-1-(3-methoxyphenyl)-3-(5-nitrofuran-2-yl)prop-2-en-1-one
CID 6526896
1-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]-3-(2-methylphenyl)urea
CID 17284912
2-[[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]carbamoyl]benzoic acid
CID 35521452
2-methoxy-N-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]benzamide
CID 19410106

Frequently Asked Questions

What is the IUPAC name of (E)-N-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]-3-(5-nitrofuran-2-yl)prop-2-enamide?
The IUPAC name of (E)-N-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]-3-(5-nitrofuran-2-yl)prop-2-enamide (CID 19408508) is (E)-N-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]-3-(5-nitrofuran-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]-3-(5-nitrofuran-2-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]-3-(5-nitrofuran-2-yl)prop-2-enamide is COc1cccc(Cn2cc(NC(=O)/C=C/c3ccc([N+](=O)[O-])o3)cn2)c1.
What is the InChIKey of (E)-N-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]-3-(5-nitrofuran-2-yl)prop-2-enamide?
The InChIKey is JUAMVQQIDXRYBL-FNORWQNLSA-N. The full InChI is InChI=1S/C18H16N4O5/c1-26-16-4-2-3-13(9-16)11-21-12-14(10-19-21)20-17(23)7-5-15-6-8-18(27-15)22(24)25/h2-10,12H,11H2,1H3,(H,20,23)/b7-5+.
What are the key properties of (E)-N-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]-3-(5-nitrofuran-2-yl)prop-2-enamide?
(E)-N-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]-3-(5-nitrofuran-2-yl)prop-2-enamide has a molecular weight of 368.35 g/mol, XLogP of 3.09, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]-3-(5-nitrofuran-2-yl)prop-2-enamide is sourced from PubChem (CID 19408508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).