1-(4-chlorophenyl)-5-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)tetrazole

C13H12ClN7O2 — CID 2744446

IUPAC1-(4-chlorophenyl)-5-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)tetrazole
SMILESCCn1nc(C)c([N+](=O)[O-])c1-c1nnnn1-c1ccc(Cl)cc1
InChIInChI=1S/C13H12ClN7O2/c1-3-19-12(11(21(22)23)8(2)16-19)13-15-17-18-20(13)10-6-4-9(14)5-7-10/h4-7H,3H2,1-2H3
InChIKeyDKYBCSCRECXFED-UHFFFAOYSA-N
MW333.74 g/mol
LogP2.42
Rot. Bonds4

About 1-(4-chlorophenyl)-5-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)tetrazole

1-(4-chlorophenyl)-5-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)tetrazole (PubChem CID 2744446) has the molecular formula C13H12ClN7O2 and a molecular weight of 333.74 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-5-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)tetrazole.

Molecular Properties

Compound Name1-(4-chlorophenyl)-5-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)tetrazole
PubChem CID2744446
Molecular FormulaC13H12ClN7O2
Molecular Weight333.74 g/mol
Exact Mass333.07
IUPAC Name1-(4-chlorophenyl)-5-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)tetrazole
SMILESCCn1nc(C)c([N+](=O)[O-])c1-c1nnnn1-c1ccc(Cl)cc1
InChIInChI=1S/C13H12ClN7O2/c1-3-19-12(11(21(22)23)8(2)16-19)13-15-17-18-20(13)10-6-4-9(14)5-7-10/h4-7H,3H2,1-2H3
InChIKeyDKYBCSCRECXFED-UHFFFAOYSA-N
XLogP2.42
TPSA104.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.74
LogP ≤ 52.42
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-(4-chlorophenyl)-5-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)tetrazole?
The IUPAC name of 1-(4-chlorophenyl)-5-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)tetrazole (CID 2744446) is 1-(4-chlorophenyl)-5-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)tetrazole.
What is the SMILES notation for 1-(4-chlorophenyl)-5-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)tetrazole?
The canonical SMILES for 1-(4-chlorophenyl)-5-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)tetrazole is CCn1nc(C)c([N+](=O)[O-])c1-c1nnnn1-c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-5-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)tetrazole?
The InChIKey is DKYBCSCRECXFED-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN7O2/c1-3-19-12(11(21(22)23)8(2)16-19)13-15-17-18-20(13)10-6-4-9(14)5-7-10/h4-7H,3H2,1-2H3.
What are the key properties of 1-(4-chlorophenyl)-5-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)tetrazole?
1-(4-chlorophenyl)-5-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)tetrazole has a molecular weight of 333.74 g/mol, XLogP of 2.42, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-5-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)tetrazole is sourced from PubChem (CID 2744446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).