[5-nitro-2-(3,4,5-trimethylpyrazol-1-yl)phenyl]methanol

C13H15N3O3 — CID 61224977

IUPAC[5-nitro-2-(3,4,5-trimethylpyrazol-1-yl)phenyl]methanol
SMILESCc1nn(-c2ccc([N+](=O)[O-])cc2CO)c(C)c1C
InChIInChI=1S/C13H15N3O3/c1-8-9(2)14-15(10(8)3)13-5-4-12(16(18)19)6-11(13)7-17/h4-6,17H,7H2,1-3H3
InChIKeyDOHQSQJUMQBFCI-UHFFFAOYSA-N
MW261.28 g/mol
LogP2.20
Rot. Bonds3

About [5-nitro-2-(3,4,5-trimethylpyrazol-1-yl)phenyl]methanol

[5-nitro-2-(3,4,5-trimethylpyrazol-1-yl)phenyl]methanol (PubChem CID 61224977) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is [5-nitro-2-(3,4,5-trimethylpyrazol-1-yl)phenyl]methanol.

Molecular Properties

Compound Name[5-nitro-2-(3,4,5-trimethylpyrazol-1-yl)phenyl]methanol
PubChem CID61224977
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC Name[5-nitro-2-(3,4,5-trimethylpyrazol-1-yl)phenyl]methanol
SMILESCc1nn(-c2ccc([N+](=O)[O-])cc2CO)c(C)c1C
InChIInChI=1S/C13H15N3O3/c1-8-9(2)14-15(10(8)3)13-5-4-12(16(18)19)6-11(13)7-17/h4-6,17H,7H2,1-3H3
InChIKeyDOHQSQJUMQBFCI-UHFFFAOYSA-N
XLogP2.20
TPSA81.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Related Compounds

1-[2-(bromomethyl)-4-nitrophenyl]-4-ethyl-3,5-dimethylpyrazole
CID 107085900
1-[(2-chloro-5-nitrophenyl)methyl]-3,4,5-trimethylpyrazole
CID 61226749
(5-nitro-2-pyrrol-1-ylphenyl)methanol
CID 44614021
[2-(3,4-dimethylpyrrolidin-1-yl)-5-nitrophenyl]methanol
CID 79189014
1-[4-(chloromethyl)-2-nitrophenyl]-3,4,5-trimethylpyrazole
CID 61225167
1-[2-(hydroxymethyl)-4-nitrophenyl]-N-methylpyrazole-3-carboxamide
CID 64782301
4-bromo-1-(2-iodo-4-nitrophenyl)-3,5-dimethylpyrazole
CID 66093297
[5-nitro-2-(2,2,6,6-tetramethylmorpholin-4-yl)phenyl]methanol
CID 102744682
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-5-nitroaniline
CID 55080397
[2-(4-methylpiperidin-1-yl)-5-nitrophenyl]methanol
CID 28963351
3,4,5-trimethyl-1-[(4-nitrophenyl)methyl]pyrazole
CID 174704282
[2-[4-(dimethylamino)piperidin-1-yl]-5-nitrophenyl]methanol
CID 43586230

Frequently Asked Questions

What is the IUPAC name of [5-nitro-2-(3,4,5-trimethylpyrazol-1-yl)phenyl]methanol?
The IUPAC name of [5-nitro-2-(3,4,5-trimethylpyrazol-1-yl)phenyl]methanol (CID 61224977) is [5-nitro-2-(3,4,5-trimethylpyrazol-1-yl)phenyl]methanol.
What is the SMILES notation for [5-nitro-2-(3,4,5-trimethylpyrazol-1-yl)phenyl]methanol?
The canonical SMILES for [5-nitro-2-(3,4,5-trimethylpyrazol-1-yl)phenyl]methanol is Cc1nn(-c2ccc([N+](=O)[O-])cc2CO)c(C)c1C.
What is the InChIKey of [5-nitro-2-(3,4,5-trimethylpyrazol-1-yl)phenyl]methanol?
The InChIKey is DOHQSQJUMQBFCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3/c1-8-9(2)14-15(10(8)3)13-5-4-12(16(18)19)6-11(13)7-17/h4-6,17H,7H2,1-3H3.
What are the key properties of [5-nitro-2-(3,4,5-trimethylpyrazol-1-yl)phenyl]methanol?
[5-nitro-2-(3,4,5-trimethylpyrazol-1-yl)phenyl]methanol has a molecular weight of 261.28 g/mol, XLogP of 2.20, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-nitro-2-(3,4,5-trimethylpyrazol-1-yl)phenyl]methanol is sourced from PubChem (CID 61224977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).