3,4,5-trimethyl-1-(4-nitrophenyl)pyrazole

C12H13N3O2 — CID 12888152

IUPAC3,4,5-trimethyl-1-(4-nitrophenyl)pyrazole
SMILESCc1nn(-c2ccc([N+](=O)[O-])cc2)c(C)c1C
InChIInChI=1S/C12H13N3O2/c1-8-9(2)13-14(10(8)3)11-4-6-12(7-5-11)15(16)17/h4-7H,1-3H3
InChIKeyFVYFBDAPQGSTOV-UHFFFAOYSA-N
MW231.25 g/mol
LogP2.71
Rot. Bonds2

About 3,4,5-trimethyl-1-(4-nitrophenyl)pyrazole

3,4,5-trimethyl-1-(4-nitrophenyl)pyrazole (PubChem CID 12888152) has the molecular formula C12H13N3O2 and a molecular weight of 231.25 g/mol. Its IUPAC name is 3,4,5-trimethyl-1-(4-nitrophenyl)pyrazole.

Molecular Properties

Compound Name3,4,5-trimethyl-1-(4-nitrophenyl)pyrazole
PubChem CID12888152
Molecular FormulaC12H13N3O2
Molecular Weight231.25 g/mol
Exact Mass231.10
IUPAC Name3,4,5-trimethyl-1-(4-nitrophenyl)pyrazole
SMILESCc1nn(-c2ccc([N+](=O)[O-])cc2)c(C)c1C
InChIInChI=1S/C12H13N3O2/c1-8-9(2)13-14(10(8)3)11-4-6-12(7-5-11)15(16)17/h4-7H,1-3H3
InChIKeyFVYFBDAPQGSTOV-UHFFFAOYSA-N
XLogP2.71
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 52.71
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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Frequently Asked Questions

What is the IUPAC name of 3,4,5-trimethyl-1-(4-nitrophenyl)pyrazole?
The IUPAC name of 3,4,5-trimethyl-1-(4-nitrophenyl)pyrazole (CID 12888152) is 3,4,5-trimethyl-1-(4-nitrophenyl)pyrazole.
What is the SMILES notation for 3,4,5-trimethyl-1-(4-nitrophenyl)pyrazole?
The canonical SMILES for 3,4,5-trimethyl-1-(4-nitrophenyl)pyrazole is Cc1nn(-c2ccc([N+](=O)[O-])cc2)c(C)c1C.
What is the InChIKey of 3,4,5-trimethyl-1-(4-nitrophenyl)pyrazole?
The InChIKey is FVYFBDAPQGSTOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2/c1-8-9(2)13-14(10(8)3)11-4-6-12(7-5-11)15(16)17/h4-7H,1-3H3.
What are the key properties of 3,4,5-trimethyl-1-(4-nitrophenyl)pyrazole?
3,4,5-trimethyl-1-(4-nitrophenyl)pyrazole has a molecular weight of 231.25 g/mol, XLogP of 2.71, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trimethyl-1-(4-nitrophenyl)pyrazole is sourced from PubChem (CID 12888152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).