2-[3-(1-methylpyrazol-4-yl)propyl]-5-(3-nitrophenyl)tetrazole

C14H15N7O2 — CID 71972016

IUPAC2-[3-(1-methylpyrazol-4-yl)propyl]-5-(3-nitrophenyl)tetrazole
SMILESCn1cc(CCCn2nnc(-c3cccc([N+](=O)[O-])c3)n2)cn1
InChIInChI=1S/C14H15N7O2/c1-19-10-11(9-15-19)4-3-7-20-17-14(16-18-20)12-5-2-6-13(8-12)21(22)23/h2,5-6,8-10H,3-4,7H2,1H3
InChIKeyPDBKITOHNSTAEE-UHFFFAOYSA-N
MW313.32 g/mol
LogP1.61
Rot. Bonds6

About 2-[3-(1-methylpyrazol-4-yl)propyl]-5-(3-nitrophenyl)tetrazole

2-[3-(1-methylpyrazol-4-yl)propyl]-5-(3-nitrophenyl)tetrazole (PubChem CID 71972016) has the molecular formula C14H15N7O2 and a molecular weight of 313.32 g/mol. Its IUPAC name is 2-[3-(1-methylpyrazol-4-yl)propyl]-5-(3-nitrophenyl)tetrazole.

Molecular Properties

Compound Name2-[3-(1-methylpyrazol-4-yl)propyl]-5-(3-nitrophenyl)tetrazole
PubChem CID71972016
Molecular FormulaC14H15N7O2
Molecular Weight313.32 g/mol
Exact Mass313.13
IUPAC Name2-[3-(1-methylpyrazol-4-yl)propyl]-5-(3-nitrophenyl)tetrazole
SMILESCn1cc(CCCn2nnc(-c3cccc([N+](=O)[O-])c3)n2)cn1
InChIInChI=1S/C14H15N7O2/c1-19-10-11(9-15-19)4-3-7-20-17-14(16-18-20)12-5-2-6-13(8-12)21(22)23/h2,5-6,8-10H,3-4,7H2,1H3
InChIKeyPDBKITOHNSTAEE-UHFFFAOYSA-N
XLogP1.61
TPSA104.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.32
LogP ≤ 51.61
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'}

Analyze 2-[3-(1-methylpyrazol-4-yl)propyl]-5-(3-nitrophenyl)tetrazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1-methylpyrazol-4-yl)propyl]-5-(3-nitrophenyl)tetrazole?
The IUPAC name of 2-[3-(1-methylpyrazol-4-yl)propyl]-5-(3-nitrophenyl)tetrazole (CID 71972016) is 2-[3-(1-methylpyrazol-4-yl)propyl]-5-(3-nitrophenyl)tetrazole.
What is the SMILES notation for 2-[3-(1-methylpyrazol-4-yl)propyl]-5-(3-nitrophenyl)tetrazole?
The canonical SMILES for 2-[3-(1-methylpyrazol-4-yl)propyl]-5-(3-nitrophenyl)tetrazole is Cn1cc(CCCn2nnc(-c3cccc([N+](=O)[O-])c3)n2)cn1.
What is the InChIKey of 2-[3-(1-methylpyrazol-4-yl)propyl]-5-(3-nitrophenyl)tetrazole?
The InChIKey is PDBKITOHNSTAEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N7O2/c1-19-10-11(9-15-19)4-3-7-20-17-14(16-18-20)12-5-2-6-13(8-12)21(22)23/h2,5-6,8-10H,3-4,7H2,1H3.
What are the key properties of 2-[3-(1-methylpyrazol-4-yl)propyl]-5-(3-nitrophenyl)tetrazole?
2-[3-(1-methylpyrazol-4-yl)propyl]-5-(3-nitrophenyl)tetrazole has a molecular weight of 313.32 g/mol, XLogP of 1.61, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1-methylpyrazol-4-yl)propyl]-5-(3-nitrophenyl)tetrazole is sourced from PubChem (CID 71972016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).