1-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propyl]-3,5-dimethyl-4-nitropyrazole

C13H18N6O4 — CID 18204075

IUPAC1-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propyl]-3,5-dimethyl-4-nitropyrazole
SMILESCc1nn(CCCn2nc(C)c([N+](=O)[O-])c2C)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C13H18N6O4/c1-8-12(18(20)21)10(3)16(14-8)6-5-7-17-11(4)13(19(22)23)9(2)15-17/h5-7H2,1-4H3
InChIKeyPARBOVFNSDGFLY-UHFFFAOYSA-N
MW322.33 g/mol
LogP2.22
Rot. Bonds6

About 1-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propyl]-3,5-dimethyl-4-nitropyrazole

1-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propyl]-3,5-dimethyl-4-nitropyrazole (PubChem CID 18204075) has the molecular formula C13H18N6O4 and a molecular weight of 322.33 g/mol. Its IUPAC name is 1-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propyl]-3,5-dimethyl-4-nitropyrazole.

Molecular Properties

Compound Name1-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propyl]-3,5-dimethyl-4-nitropyrazole
PubChem CID18204075
Molecular FormulaC13H18N6O4
Molecular Weight322.33 g/mol
Exact Mass322.14
IUPAC Name1-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propyl]-3,5-dimethyl-4-nitropyrazole
SMILESCc1nn(CCCn2nc(C)c([N+](=O)[O-])c2C)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C13H18N6O4/c1-8-12(18(20)21)10(3)16(14-8)6-5-7-17-11(4)13(19(22)23)9(2)15-17/h5-7H2,1-4H3
InChIKeyPARBOVFNSDGFLY-UHFFFAOYSA-N
XLogP2.22
TPSA121.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.33
LogP ≤ 52.22
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-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propyl]-3,5-dimethyl-4-nitropyrazole?
The IUPAC name of 1-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propyl]-3,5-dimethyl-4-nitropyrazole (CID 18204075) is 1-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propyl]-3,5-dimethyl-4-nitropyrazole.
What is the SMILES notation for 1-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propyl]-3,5-dimethyl-4-nitropyrazole?
The canonical SMILES for 1-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propyl]-3,5-dimethyl-4-nitropyrazole is Cc1nn(CCCn2nc(C)c([N+](=O)[O-])c2C)c(C)c1[N+](=O)[O-].
What is the InChIKey of 1-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propyl]-3,5-dimethyl-4-nitropyrazole?
The InChIKey is PARBOVFNSDGFLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N6O4/c1-8-12(18(20)21)10(3)16(14-8)6-5-7-17-11(4)13(19(22)23)9(2)15-17/h5-7H2,1-4H3.
What are the key properties of 1-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propyl]-3,5-dimethyl-4-nitropyrazole?
1-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propyl]-3,5-dimethyl-4-nitropyrazole has a molecular weight of 322.33 g/mol, XLogP of 2.22, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propyl]-3,5-dimethyl-4-nitropyrazole is sourced from PubChem (CID 18204075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).