5-cyclopropyl-1-methyl-3-(3-nitrophenyl)pyrazole

C13H13N3O2 — CID 154683142

IUPAC5-cyclopropyl-1-methyl-3-(3-nitrophenyl)pyrazole
SMILESCn1nc(-c2cccc([N+](=O)[O-])c2)cc1C1CC1
InChIInChI=1S/C13H13N3O2/c1-15-13(9-5-6-9)8-12(14-15)10-3-2-4-11(7-10)16(17)18/h2-4,7-9H,5-6H2,1H3
InChIKeyKKSFCWNWIXJDAN-UHFFFAOYSA-N
MW243.27 g/mol
LogP2.87
Rot. Bonds3

About 5-cyclopropyl-1-methyl-3-(3-nitrophenyl)pyrazole

5-cyclopropyl-1-methyl-3-(3-nitrophenyl)pyrazole (PubChem CID 154683142) has the molecular formula C13H13N3O2 and a molecular weight of 243.27 g/mol. Its IUPAC name is 5-cyclopropyl-1-methyl-3-(3-nitrophenyl)pyrazole.

Molecular Properties

Compound Name5-cyclopropyl-1-methyl-3-(3-nitrophenyl)pyrazole
PubChem CID154683142
Molecular FormulaC13H13N3O2
Molecular Weight243.27 g/mol
Exact Mass243.10
IUPAC Name5-cyclopropyl-1-methyl-3-(3-nitrophenyl)pyrazole
SMILESCn1nc(-c2cccc([N+](=O)[O-])c2)cc1C1CC1
InChIInChI=1S/C13H13N3O2/c1-15-13(9-5-6-9)8-12(14-15)10-3-2-4-11(7-10)16(17)18/h2-4,7-9H,5-6H2,1H3
InChIKeyKKSFCWNWIXJDAN-UHFFFAOYSA-N
XLogP2.87
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.27
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Related Compounds

4-(ethylaminomethyl)-2-methyl-6-(3-nitrophenyl)pyridazin-3-one
CID 82444570
3-tert-butyl-1-methyl-5-(3-nitrophenyl)pyrazole
CID 154682928
(7R)-7-methyl-2-(3-nitrophenyl)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-4-one
CID 125450870
[1-ethyl-3-(3-nitrophenyl)pyrazol-5-yl]methanamine
CID 84761582
2-[2-(diethylamino)ethyl]-6-(3-nitrophenyl)pyridazin-3-one
CID 7665774
2-[3-(3-nitrophenyl)pyrazol-1-yl]ethanamine
CID 50896469
2,4-bis(3-nitrophenyl)-1,3-thiazole
CID 45142332
3-(3-nitrophenyl)-1,2-oxazol-5-amine
CID 20983345
5-methoxy-3-(3-nitrophenyl)-1,2-oxazole
CID 154683649
2-cyclopentyl-N-methyl-4-(3-nitrophenyl)imidazole-1-carboxamide
CID 118255772
4-[3-(methylamino)pyrrolidin-1-yl]-6-(3-nitrophenyl)pyrimidin-2-amine;trihydrochloride
CID 11258778
2,6-dimethyl-4-(3-nitrophenyl)pyridine
CID 3016152

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-1-methyl-3-(3-nitrophenyl)pyrazole?
The IUPAC name of 5-cyclopropyl-1-methyl-3-(3-nitrophenyl)pyrazole (CID 154683142) is 5-cyclopropyl-1-methyl-3-(3-nitrophenyl)pyrazole.
What is the SMILES notation for 5-cyclopropyl-1-methyl-3-(3-nitrophenyl)pyrazole?
The canonical SMILES for 5-cyclopropyl-1-methyl-3-(3-nitrophenyl)pyrazole is Cn1nc(-c2cccc([N+](=O)[O-])c2)cc1C1CC1.
What is the InChIKey of 5-cyclopropyl-1-methyl-3-(3-nitrophenyl)pyrazole?
The InChIKey is KKSFCWNWIXJDAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2/c1-15-13(9-5-6-9)8-12(14-15)10-3-2-4-11(7-10)16(17)18/h2-4,7-9H,5-6H2,1H3.
What are the key properties of 5-cyclopropyl-1-methyl-3-(3-nitrophenyl)pyrazole?
5-cyclopropyl-1-methyl-3-(3-nitrophenyl)pyrazole has a molecular weight of 243.27 g/mol, XLogP of 2.87, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-1-methyl-3-(3-nitrophenyl)pyrazole is sourced from PubChem (CID 154683142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).