4-[[(1,3-dimethyl-4-nitropyrazol-5-yl)diazenyl]methyl]phenol

C12H13N5O3 — CID 91381674

IUPAC4-[[(1,3-dimethyl-4-nitropyrazol-5-yl)diazenyl]methyl]phenol
SMILESCc1nn(C)c(/N=N/Cc2ccc(O)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C12H13N5O3/c1-8-11(17(19)20)12(16(2)15-8)14-13-7-9-3-5-10(18)6-4-9/h3-6,18H,7H2,1-2H3/b14-13+
InChIKeyUBWPCZWOFVLYIJ-BUHFOSPRSA-N
MW275.27 g/mol
LogP2.63
Rot. Bonds4

About 4-[[(1,3-dimethyl-4-nitropyrazol-5-yl)diazenyl]methyl]phenol

4-[[(1,3-dimethyl-4-nitropyrazol-5-yl)diazenyl]methyl]phenol (PubChem CID 91381674) has the molecular formula C12H13N5O3 and a molecular weight of 275.27 g/mol. Its IUPAC name is 4-[[(1,3-dimethyl-4-nitropyrazol-5-yl)diazenyl]methyl]phenol.

Molecular Properties

Compound Name4-[[(1,3-dimethyl-4-nitropyrazol-5-yl)diazenyl]methyl]phenol
PubChem CID91381674
Molecular FormulaC12H13N5O3
Molecular Weight275.27 g/mol
Exact Mass275.10
IUPAC Name4-[[(1,3-dimethyl-4-nitropyrazol-5-yl)diazenyl]methyl]phenol
SMILESCc1nn(C)c(/N=N/Cc2ccc(O)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C12H13N5O3/c1-8-11(17(19)20)12(16(2)15-8)14-13-7-9-3-5-10(18)6-4-9/h3-6,18H,7H2,1-2H3/b14-13+
InChIKeyUBWPCZWOFVLYIJ-BUHFOSPRSA-N
XLogP2.63
TPSA105.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.27
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'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 4-[[(1,3-dimethyl-4-nitropyrazol-5-yl)diazenyl]methyl]phenol?
The IUPAC name of 4-[[(1,3-dimethyl-4-nitropyrazol-5-yl)diazenyl]methyl]phenol (CID 91381674) is 4-[[(1,3-dimethyl-4-nitropyrazol-5-yl)diazenyl]methyl]phenol.
What is the SMILES notation for 4-[[(1,3-dimethyl-4-nitropyrazol-5-yl)diazenyl]methyl]phenol?
The canonical SMILES for 4-[[(1,3-dimethyl-4-nitropyrazol-5-yl)diazenyl]methyl]phenol is Cc1nn(C)c(/N=N/Cc2ccc(O)cc2)c1[N+](=O)[O-].
What is the InChIKey of 4-[[(1,3-dimethyl-4-nitropyrazol-5-yl)diazenyl]methyl]phenol?
The InChIKey is UBWPCZWOFVLYIJ-BUHFOSPRSA-N. The full InChI is InChI=1S/C12H13N5O3/c1-8-11(17(19)20)12(16(2)15-8)14-13-7-9-3-5-10(18)6-4-9/h3-6,18H,7H2,1-2H3/b14-13+.
What are the key properties of 4-[[(1,3-dimethyl-4-nitropyrazol-5-yl)diazenyl]methyl]phenol?
4-[[(1,3-dimethyl-4-nitropyrazol-5-yl)diazenyl]methyl]phenol has a molecular weight of 275.27 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1,3-dimethyl-4-nitropyrazol-5-yl)diazenyl]methyl]phenol is sourced from PubChem (CID 91381674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).