5-[2-(3,5-dimethylpyrazol-1-yl)-4-nitrophenyl]-1,2,3-triaza-4-azanidacyclopenta-2,5-diene

C12H10N7O2- — CID 3539616

IUPAC5-[2-(3,5-dimethylpyrazol-1-yl)-4-nitrophenyl]-1,2,3-triaza-4-azanidacyclopenta-2,5-diene
SMILESCc1cc(C)n(-c2cc([N+](=O)[O-])ccc2-c2nnn[n-]2)n1
InChIInChI=1S/C12H10N7O2/c1-7-5-8(2)18(15-7)11-6-9(19(20)21)3-4-10(11)12-13-16-17-14-12/h3-6H,1-2H3/q-1
InChIKeyIMZBINRLQRBZQC-UHFFFAOYSA-N
MW284.26 g/mol
LogP1.21
Rot. Bonds3

About 5-[2-(3,5-dimethylpyrazol-1-yl)-4-nitrophenyl]-1,2,3-triaza-4-azanidacyclopenta-2,5-diene

5-[2-(3,5-dimethylpyrazol-1-yl)-4-nitrophenyl]-1,2,3-triaza-4-azanidacyclopenta-2,5-diene (PubChem CID 3539616) has the molecular formula C12H10N7O2- and a molecular weight of 284.26 g/mol. Its IUPAC name is 5-[2-(3,5-dimethylpyrazol-1-yl)-4-nitrophenyl]-1,2,3-triaza-4-azanidacyclopenta-2,5-diene.

Molecular Properties

Compound Name5-[2-(3,5-dimethylpyrazol-1-yl)-4-nitrophenyl]-1,2,3-triaza-4-azanidacyclopenta-2,5-diene
PubChem CID3539616
Molecular FormulaC12H10N7O2-
Molecular Weight284.26 g/mol
Exact Mass284.09
IUPAC Name5-[2-(3,5-dimethylpyrazol-1-yl)-4-nitrophenyl]-1,2,3-triaza-4-azanidacyclopenta-2,5-diene
SMILESCc1cc(C)n(-c2cc([N+](=O)[O-])ccc2-c2nnn[n-]2)n1
InChIInChI=1S/C12H10N7O2/c1-7-5-8(2)18(15-7)11-6-9(19(20)21)3-4-10(11)12-13-16-17-14-12/h3-6H,1-2H3/q-1
InChIKeyIMZBINRLQRBZQC-UHFFFAOYSA-N
XLogP1.21
TPSA113.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.26
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 5-[2-(3,5-dimethylpyrazol-1-yl)-4-nitrophenyl]-1,2,3-triaza-4-azanidacyclopenta-2,5-diene?
The IUPAC name of 5-[2-(3,5-dimethylpyrazol-1-yl)-4-nitrophenyl]-1,2,3-triaza-4-azanidacyclopenta-2,5-diene (CID 3539616) is 5-[2-(3,5-dimethylpyrazol-1-yl)-4-nitrophenyl]-1,2,3-triaza-4-azanidacyclopenta-2,5-diene.
What is the SMILES notation for 5-[2-(3,5-dimethylpyrazol-1-yl)-4-nitrophenyl]-1,2,3-triaza-4-azanidacyclopenta-2,5-diene?
The canonical SMILES for 5-[2-(3,5-dimethylpyrazol-1-yl)-4-nitrophenyl]-1,2,3-triaza-4-azanidacyclopenta-2,5-diene is Cc1cc(C)n(-c2cc([N+](=O)[O-])ccc2-c2nnn[n-]2)n1.
What is the InChIKey of 5-[2-(3,5-dimethylpyrazol-1-yl)-4-nitrophenyl]-1,2,3-triaza-4-azanidacyclopenta-2,5-diene?
The InChIKey is IMZBINRLQRBZQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N7O2/c1-7-5-8(2)18(15-7)11-6-9(19(20)21)3-4-10(11)12-13-16-17-14-12/h3-6H,1-2H3/q-1.
What are the key properties of 5-[2-(3,5-dimethylpyrazol-1-yl)-4-nitrophenyl]-1,2,3-triaza-4-azanidacyclopenta-2,5-diene?
5-[2-(3,5-dimethylpyrazol-1-yl)-4-nitrophenyl]-1,2,3-triaza-4-azanidacyclopenta-2,5-diene has a molecular weight of 284.26 g/mol, XLogP of 1.21, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3,5-dimethylpyrazol-1-yl)-4-nitrophenyl]-1,2,3-triaza-4-azanidacyclopenta-2,5-diene is sourced from PubChem (CID 3539616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).