(E)-1-(1-methylpyrazol-4-yl)-3-[1-(3-nitrophenyl)pyrrol-2-yl]prop-2-en-1-one

C17H14N4O3 — CID 19543231

IUPAC(E)-1-(1-methylpyrazol-4-yl)-3-[1-(3-nitrophenyl)pyrrol-2-yl]prop-2-en-1-one
SMILESCn1cc(C(=O)/C=C/c2cccn2-c2cccc([N+](=O)[O-])c2)cn1
InChIInChI=1S/C17H14N4O3/c1-19-12-13(11-18-19)17(22)8-7-14-6-3-9-20(14)15-4-2-5-16(10-15)21(23)24/h2-12H,1H3/b8-7+
InChIKeyQTYMFECKAPLSNL-BQYQJAHWSA-N
MW322.32 g/mol
LogP3.02
Rot. Bonds5

About (E)-1-(1-methylpyrazol-4-yl)-3-[1-(3-nitrophenyl)pyrrol-2-yl]prop-2-en-1-one

(E)-1-(1-methylpyrazol-4-yl)-3-[1-(3-nitrophenyl)pyrrol-2-yl]prop-2-en-1-one (PubChem CID 19543231) has the molecular formula C17H14N4O3 and a molecular weight of 322.32 g/mol. Its IUPAC name is (E)-1-(1-methylpyrazol-4-yl)-3-[1-(3-nitrophenyl)pyrrol-2-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(1-methylpyrazol-4-yl)-3-[1-(3-nitrophenyl)pyrrol-2-yl]prop-2-en-1-one
PubChem CID19543231
Molecular FormulaC17H14N4O3
Molecular Weight322.32 g/mol
Exact Mass322.11
IUPAC Name(E)-1-(1-methylpyrazol-4-yl)-3-[1-(3-nitrophenyl)pyrrol-2-yl]prop-2-en-1-one
SMILESCn1cc(C(=O)/C=C/c2cccn2-c2cccc([N+](=O)[O-])c2)cn1
InChIInChI=1S/C17H14N4O3/c1-19-12-13(11-18-19)17(22)8-7-14-6-3-9-20(14)15-4-2-5-16(10-15)21(23)24/h2-12H,1H3/b8-7+
InChIKeyQTYMFECKAPLSNL-BQYQJAHWSA-N
XLogP3.02
TPSA82.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.32
LogP ≤ 53.02
H-Bond Donors ≤ 50
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)-1-(4-hydroxy-3-methoxyphenyl)-3-[1-(3-nitrophenyl)pyrrol-2-yl]prop-2-en-1-one
CID 19566726
(E)-1-(2-nitrophenyl)-3-[1-(3-nitrophenyl)pyrrol-2-yl]prop-2-en-1-one
CID 19561006
(E)-1-(1-methyl-4-nitropyrazol-3-yl)-3-[1-(4-nitrophenyl)pyrrol-2-yl]prop-2-en-1-one
CID 19544312
1-[5-(3,4-dichlorophenyl)furan-2-yl]-3-[1-(4-nitrophenyl)pyrrol-2-yl]prop-2-en-1-one
CID 4709886
(E)-3-[5-(2-bromo-4-nitrophenyl)furan-2-yl]-1-(1-methylpyrazol-4-yl)prop-2-en-1-one
CID 48550795
(E)-2-(4-methylphenyl)-3-[1-(3-nitrophenyl)pyrrol-2-yl]prop-2-enenitrile
CID 21375350
3-[1-(4-nitrophenyl)pyrrol-2-yl]-1-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-en-1-one
CID 4709883
(E)-3-(1,3-diphenylpyrazol-4-yl)-1-(1-methylpyrazol-4-yl)prop-2-en-1-one
CID 19543200
2-benzoyl-3-[1-(3-nitrophenyl)pyrrol-2-yl]prop-2-enenitrile
CID 3527060
(E)-1-(1-ethylpyrazol-3-yl)-3-[1-(4-nitrophenyl)pyrrol-2-yl]prop-2-en-1-one
CID 19563446
3-(4-methylphenyl)-1-(3-nitrophenyl)prop-2-en-1-one
CID 2795411
(E)-3-(3,4-dimethylphenyl)-1-(1-methylpyrazol-4-yl)prop-2-en-1-one
CID 47079831

Frequently Asked Questions

What is the IUPAC name of (E)-1-(1-methylpyrazol-4-yl)-3-[1-(3-nitrophenyl)pyrrol-2-yl]prop-2-en-1-one?
The IUPAC name of (E)-1-(1-methylpyrazol-4-yl)-3-[1-(3-nitrophenyl)pyrrol-2-yl]prop-2-en-1-one (CID 19543231) is (E)-1-(1-methylpyrazol-4-yl)-3-[1-(3-nitrophenyl)pyrrol-2-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(1-methylpyrazol-4-yl)-3-[1-(3-nitrophenyl)pyrrol-2-yl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(1-methylpyrazol-4-yl)-3-[1-(3-nitrophenyl)pyrrol-2-yl]prop-2-en-1-one is Cn1cc(C(=O)/C=C/c2cccn2-c2cccc([N+](=O)[O-])c2)cn1.
What is the InChIKey of (E)-1-(1-methylpyrazol-4-yl)-3-[1-(3-nitrophenyl)pyrrol-2-yl]prop-2-en-1-one?
The InChIKey is QTYMFECKAPLSNL-BQYQJAHWSA-N. The full InChI is InChI=1S/C17H14N4O3/c1-19-12-13(11-18-19)17(22)8-7-14-6-3-9-20(14)15-4-2-5-16(10-15)21(23)24/h2-12H,1H3/b8-7+.
What are the key properties of (E)-1-(1-methylpyrazol-4-yl)-3-[1-(3-nitrophenyl)pyrrol-2-yl]prop-2-en-1-one?
(E)-1-(1-methylpyrazol-4-yl)-3-[1-(3-nitrophenyl)pyrrol-2-yl]prop-2-en-1-one has a molecular weight of 322.32 g/mol, XLogP of 3.02, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(1-methylpyrazol-4-yl)-3-[1-(3-nitrophenyl)pyrrol-2-yl]prop-2-en-1-one is sourced from PubChem (CID 19543231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).