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

C17H13N5O5 — CID 19544312

IUPAC(E)-1-(1-methyl-4-nitropyrazol-3-yl)-3-[1-(4-nitrophenyl)pyrrol-2-yl]prop-2-en-1-one
SMILESCn1cc([N+](=O)[O-])c(C(=O)/C=C/c2cccn2-c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C17H13N5O5/c1-19-11-15(22(26)27)17(18-19)16(23)9-8-12-3-2-10-20(12)13-4-6-14(7-5-13)21(24)25/h2-11H,1H3/b9-8+
InChIKeyOIKWHFMSLICJSP-CMDGGOBGSA-N
MW367.32 g/mol
LogP2.92
Rot. Bonds6

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

(E)-1-(1-methyl-4-nitropyrazol-3-yl)-3-[1-(4-nitrophenyl)pyrrol-2-yl]prop-2-en-1-one (PubChem CID 19544312) has the molecular formula C17H13N5O5 and a molecular weight of 367.32 g/mol. Its IUPAC name is (E)-1-(1-methyl-4-nitropyrazol-3-yl)-3-[1-(4-nitrophenyl)pyrrol-2-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(1-methyl-4-nitropyrazol-3-yl)-3-[1-(4-nitrophenyl)pyrrol-2-yl]prop-2-en-1-one
PubChem CID19544312
Molecular FormulaC17H13N5O5
Molecular Weight367.32 g/mol
Exact Mass367.09
IUPAC Name(E)-1-(1-methyl-4-nitropyrazol-3-yl)-3-[1-(4-nitrophenyl)pyrrol-2-yl]prop-2-en-1-one
SMILESCn1cc([N+](=O)[O-])c(C(=O)/C=C/c2cccn2-c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C17H13N5O5/c1-19-11-15(22(26)27)17(18-19)16(23)9-8-12-3-2-10-20(12)13-4-6-14(7-5-13)21(24)25/h2-11H,1H3/b9-8+
InChIKeyOIKWHFMSLICJSP-CMDGGOBGSA-N
XLogP2.92
TPSA126.10 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.32
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of (E)-1-(1-methyl-4-nitropyrazol-3-yl)-3-[1-(4-nitrophenyl)pyrrol-2-yl]prop-2-en-1-one?
The IUPAC name of (E)-1-(1-methyl-4-nitropyrazol-3-yl)-3-[1-(4-nitrophenyl)pyrrol-2-yl]prop-2-en-1-one (CID 19544312) is (E)-1-(1-methyl-4-nitropyrazol-3-yl)-3-[1-(4-nitrophenyl)pyrrol-2-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(1-methyl-4-nitropyrazol-3-yl)-3-[1-(4-nitrophenyl)pyrrol-2-yl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(1-methyl-4-nitropyrazol-3-yl)-3-[1-(4-nitrophenyl)pyrrol-2-yl]prop-2-en-1-one is Cn1cc([N+](=O)[O-])c(C(=O)/C=C/c2cccn2-c2ccc([N+](=O)[O-])cc2)n1.
What is the InChIKey of (E)-1-(1-methyl-4-nitropyrazol-3-yl)-3-[1-(4-nitrophenyl)pyrrol-2-yl]prop-2-en-1-one?
The InChIKey is OIKWHFMSLICJSP-CMDGGOBGSA-N. The full InChI is InChI=1S/C17H13N5O5/c1-19-11-15(22(26)27)17(18-19)16(23)9-8-12-3-2-10-20(12)13-4-6-14(7-5-13)21(24)25/h2-11H,1H3/b9-8+.
What are the key properties of (E)-1-(1-methyl-4-nitropyrazol-3-yl)-3-[1-(4-nitrophenyl)pyrrol-2-yl]prop-2-en-1-one?
(E)-1-(1-methyl-4-nitropyrazol-3-yl)-3-[1-(4-nitrophenyl)pyrrol-2-yl]prop-2-en-1-one has a molecular weight of 367.32 g/mol, XLogP of 2.92, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(1-methyl-4-nitropyrazol-3-yl)-3-[1-(4-nitrophenyl)pyrrol-2-yl]prop-2-en-1-one is sourced from PubChem (CID 19544312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).