(1-ethyl-4-nitropyrazol-3-yl)-[3-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]methanone

C21H18N6O5 — CID 4650086

IUPAC(1-ethyl-4-nitropyrazol-3-yl)-[3-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]methanone
SMILESCCn1cc([N+](=O)[O-])c(C(=O)N2N=C(c3ccccc3)CC2c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C21H18N6O5/c1-2-24-13-19(27(31)32)20(23-24)21(28)25-18(15-8-10-16(11-9-15)26(29)30)12-17(22-25)14-6-4-3-5-7-14/h3-11,13,18H,2,12H2,1H3
InChIKeyMBOPZQVWRXHYQC-UHFFFAOYSA-N
MW434.41 g/mol
LogP3.71
Rot. Bonds6

About (1-ethyl-4-nitropyrazol-3-yl)-[3-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]methanone

(1-ethyl-4-nitropyrazol-3-yl)-[3-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]methanone (PubChem CID 4650086) has the molecular formula C21H18N6O5 and a molecular weight of 434.41 g/mol. Its IUPAC name is (1-ethyl-4-nitropyrazol-3-yl)-[3-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]methanone.

Molecular Properties

Compound Name(1-ethyl-4-nitropyrazol-3-yl)-[3-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]methanone
PubChem CID4650086
Molecular FormulaC21H18N6O5
Molecular Weight434.41 g/mol
Exact Mass434.13
IUPAC Name(1-ethyl-4-nitropyrazol-3-yl)-[3-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]methanone
SMILESCCn1cc([N+](=O)[O-])c(C(=O)N2N=C(c3ccccc3)CC2c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C21H18N6O5/c1-2-24-13-19(27(31)32)20(23-24)21(28)25-18(15-8-10-16(11-9-15)26(29)30)12-17(22-25)14-6-4-3-5-7-14/h3-11,13,18H,2,12H2,1H3
InChIKeyMBOPZQVWRXHYQC-UHFFFAOYSA-N
XLogP3.71
TPSA136.77 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.41
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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 (1-ethyl-4-nitropyrazol-3-yl)-[3-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]methanone?
The IUPAC name of (1-ethyl-4-nitropyrazol-3-yl)-[3-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]methanone (CID 4650086) is (1-ethyl-4-nitropyrazol-3-yl)-[3-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]methanone.
What is the SMILES notation for (1-ethyl-4-nitropyrazol-3-yl)-[3-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]methanone?
The canonical SMILES for (1-ethyl-4-nitropyrazol-3-yl)-[3-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]methanone is CCn1cc([N+](=O)[O-])c(C(=O)N2N=C(c3ccccc3)CC2c2ccc([N+](=O)[O-])cc2)n1.
What is the InChIKey of (1-ethyl-4-nitropyrazol-3-yl)-[3-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]methanone?
The InChIKey is MBOPZQVWRXHYQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N6O5/c1-2-24-13-19(27(31)32)20(23-24)21(28)25-18(15-8-10-16(11-9-15)26(29)30)12-17(22-25)14-6-4-3-5-7-14/h3-11,13,18H,2,12H2,1H3.
What are the key properties of (1-ethyl-4-nitropyrazol-3-yl)-[3-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]methanone?
(1-ethyl-4-nitropyrazol-3-yl)-[3-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]methanone has a molecular weight of 434.41 g/mol, XLogP of 3.71, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethyl-4-nitropyrazol-3-yl)-[3-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]methanone is sourced from PubChem (CID 4650086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).