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

C18H16N4O3 — CID 19563446

IUPAC(E)-1-(1-ethylpyrazol-3-yl)-3-[1-(4-nitrophenyl)pyrrol-2-yl]prop-2-en-1-one
SMILESCCn1ccc(C(=O)/C=C/c2cccn2-c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C18H16N4O3/c1-2-20-13-11-17(19-20)18(23)10-9-14-4-3-12-21(14)15-5-7-16(8-6-15)22(24)25/h3-13H,2H2,1H3/b10-9+
InChIKeyROCYFPCSIMCNHA-MDZDMXLPSA-N
MW336.35 g/mol
LogP3.50
Rot. Bonds6

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

(E)-1-(1-ethylpyrazol-3-yl)-3-[1-(4-nitrophenyl)pyrrol-2-yl]prop-2-en-1-one (PubChem CID 19563446) has the molecular formula C18H16N4O3 and a molecular weight of 336.35 g/mol. Its IUPAC name is (E)-1-(1-ethylpyrazol-3-yl)-3-[1-(4-nitrophenyl)pyrrol-2-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(1-ethylpyrazol-3-yl)-3-[1-(4-nitrophenyl)pyrrol-2-yl]prop-2-en-1-one
PubChem CID19563446
Molecular FormulaC18H16N4O3
Molecular Weight336.35 g/mol
Exact Mass336.12
IUPAC Name(E)-1-(1-ethylpyrazol-3-yl)-3-[1-(4-nitrophenyl)pyrrol-2-yl]prop-2-en-1-one
SMILESCCn1ccc(C(=O)/C=C/c2cccn2-c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C18H16N4O3/c1-2-20-13-11-17(19-20)18(23)10-9-14-4-3-12-21(14)15-5-7-16(8-6-15)22(24)25/h3-13H,2H2,1H3/b10-9+
InChIKeyROCYFPCSIMCNHA-MDZDMXLPSA-N
XLogP3.50
TPSA82.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 53.50
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-(1-methyl-4-nitropyrazol-3-yl)-3-[1-(4-nitrophenyl)pyrrol-2-yl]prop-2-en-1-one
CID 19544312
(E)-3-(2-chloro-5-nitrophenyl)-1-(1-ethylpyrazol-3-yl)prop-2-en-1-one
CID 19563476
(E)-1-(5-benzylthiophen-2-yl)-3-[1-(4-nitrophenyl)pyrrol-2-yl]prop-2-en-1-one
CID 19561490
1-[5-(3,4-dichlorophenyl)furan-2-yl]-3-[1-(4-nitrophenyl)pyrrol-2-yl]prop-2-en-1-one
CID 4709886
(E)-2-methyl-3-[1-(4-nitrophenyl)pyrrol-2-yl]prop-2-enoic acid
CID 170873315
(E)-1-(1-ethylpyrazol-3-yl)-5,5,5-trifluoropent-2-en-1-one
CID 19563438
3-[1-(4-nitrophenyl)pyrrol-2-yl]-1-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-en-1-one
CID 4709883
(E)-1-(1-ethylpyrazol-3-yl)-3-[4-methoxy-3-[(2-nitrophenoxy)methyl]phenyl]prop-2-en-1-one
CID 19563317
N-butyl-1-[1-(4-nitrophenyl)pyrrol-2-yl]methanimine
CID 5141048
(E)-1-(1-methylpyrazol-4-yl)-3-[1-(3-nitrophenyl)pyrrol-2-yl]prop-2-en-1-one
CID 19543231
(Z)-1-[1-(4-nitrophenyl)pyrrol-2-yl]-N-(1,2,4-triazol-4-yl)methanimine
CID 5398415
(E)-1-(2-nitrophenyl)-3-[1-(3-nitrophenyl)pyrrol-2-yl]prop-2-en-1-one
CID 19561006

Frequently Asked Questions

What is the IUPAC name of (E)-1-(1-ethylpyrazol-3-yl)-3-[1-(4-nitrophenyl)pyrrol-2-yl]prop-2-en-1-one?
The IUPAC name of (E)-1-(1-ethylpyrazol-3-yl)-3-[1-(4-nitrophenyl)pyrrol-2-yl]prop-2-en-1-one (CID 19563446) is (E)-1-(1-ethylpyrazol-3-yl)-3-[1-(4-nitrophenyl)pyrrol-2-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(1-ethylpyrazol-3-yl)-3-[1-(4-nitrophenyl)pyrrol-2-yl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(1-ethylpyrazol-3-yl)-3-[1-(4-nitrophenyl)pyrrol-2-yl]prop-2-en-1-one is CCn1ccc(C(=O)/C=C/c2cccn2-c2ccc([N+](=O)[O-])cc2)n1.
What is the InChIKey of (E)-1-(1-ethylpyrazol-3-yl)-3-[1-(4-nitrophenyl)pyrrol-2-yl]prop-2-en-1-one?
The InChIKey is ROCYFPCSIMCNHA-MDZDMXLPSA-N. The full InChI is InChI=1S/C18H16N4O3/c1-2-20-13-11-17(19-20)18(23)10-9-14-4-3-12-21(14)15-5-7-16(8-6-15)22(24)25/h3-13H,2H2,1H3/b10-9+.
What are the key properties of (E)-1-(1-ethylpyrazol-3-yl)-3-[1-(4-nitrophenyl)pyrrol-2-yl]prop-2-en-1-one?
(E)-1-(1-ethylpyrazol-3-yl)-3-[1-(4-nitrophenyl)pyrrol-2-yl]prop-2-en-1-one has a molecular weight of 336.35 g/mol, XLogP of 3.50, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(1-ethylpyrazol-3-yl)-3-[1-(4-nitrophenyl)pyrrol-2-yl]prop-2-en-1-one is sourced from PubChem (CID 19563446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).