[4-(tetrazol-1-yl)phenyl] 1-methyl-3-(4-nitrophenyl)pyrazole-4-carboxylate

C18H13N7O4 — CID 52734658

IUPAC[4-(tetrazol-1-yl)phenyl] 1-methyl-3-(4-nitrophenyl)pyrazole-4-carboxylate
SMILESCn1cc(C(=O)Oc2ccc(-n3cnnn3)cc2)c(-c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C18H13N7O4/c1-23-10-16(17(20-23)12-2-4-14(5-3-12)25(27)28)18(26)29-15-8-6-13(7-9-15)24-11-19-21-22-24/h2-11H,1H3
InChIKeyBJDYGRBIMKMJIE-UHFFFAOYSA-N
MW391.35 g/mol
LogP2.19
Rot. Bonds5

About [4-(tetrazol-1-yl)phenyl] 1-methyl-3-(4-nitrophenyl)pyrazole-4-carboxylate

[4-(tetrazol-1-yl)phenyl] 1-methyl-3-(4-nitrophenyl)pyrazole-4-carboxylate (PubChem CID 52734658) has the molecular formula C18H13N7O4 and a molecular weight of 391.35 g/mol. Its IUPAC name is [4-(tetrazol-1-yl)phenyl] 1-methyl-3-(4-nitrophenyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Name[4-(tetrazol-1-yl)phenyl] 1-methyl-3-(4-nitrophenyl)pyrazole-4-carboxylate
PubChem CID52734658
Molecular FormulaC18H13N7O4
Molecular Weight391.35 g/mol
Exact Mass391.10
IUPAC Name[4-(tetrazol-1-yl)phenyl] 1-methyl-3-(4-nitrophenyl)pyrazole-4-carboxylate
SMILESCn1cc(C(=O)Oc2ccc(-n3cnnn3)cc2)c(-c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C18H13N7O4/c1-23-10-16(17(20-23)12-2-4-14(5-3-12)25(27)28)18(26)29-15-8-6-13(7-9-15)24-11-19-21-22-24/h2-11H,1H3
InChIKeyBJDYGRBIMKMJIE-UHFFFAOYSA-N
XLogP2.19
TPSA130.86 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.35
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(tetrazol-1-yl)phenyl] 1-methyl-3-(4-nitrophenyl)pyrazole-4-carboxylate?
The IUPAC name of [4-(tetrazol-1-yl)phenyl] 1-methyl-3-(4-nitrophenyl)pyrazole-4-carboxylate (CID 52734658) is [4-(tetrazol-1-yl)phenyl] 1-methyl-3-(4-nitrophenyl)pyrazole-4-carboxylate.
What is the SMILES notation for [4-(tetrazol-1-yl)phenyl] 1-methyl-3-(4-nitrophenyl)pyrazole-4-carboxylate?
The canonical SMILES for [4-(tetrazol-1-yl)phenyl] 1-methyl-3-(4-nitrophenyl)pyrazole-4-carboxylate is Cn1cc(C(=O)Oc2ccc(-n3cnnn3)cc2)c(-c2ccc([N+](=O)[O-])cc2)n1.
What is the InChIKey of [4-(tetrazol-1-yl)phenyl] 1-methyl-3-(4-nitrophenyl)pyrazole-4-carboxylate?
The InChIKey is BJDYGRBIMKMJIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N7O4/c1-23-10-16(17(20-23)12-2-4-14(5-3-12)25(27)28)18(26)29-15-8-6-13(7-9-15)24-11-19-21-22-24/h2-11H,1H3.
What are the key properties of [4-(tetrazol-1-yl)phenyl] 1-methyl-3-(4-nitrophenyl)pyrazole-4-carboxylate?
[4-(tetrazol-1-yl)phenyl] 1-methyl-3-(4-nitrophenyl)pyrazole-4-carboxylate has a molecular weight of 391.35 g/mol, XLogP of 2.19, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(tetrazol-1-yl)phenyl] 1-methyl-3-(4-nitrophenyl)pyrazole-4-carboxylate is sourced from PubChem (CID 52734658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).