[1,3-dimethyl-5-(4-methyl-2-nitrophenoxy)pyrazol-4-yl]methanol

C13H15N3O4 — CID 61311454

IUPAC[1,3-dimethyl-5-(4-methyl-2-nitrophenoxy)pyrazol-4-yl]methanol
SMILESCc1ccc(Oc2c(CO)c(C)nn2C)c([N+](=O)[O-])c1
InChIInChI=1S/C13H15N3O4/c1-8-4-5-12(11(6-8)16(18)19)20-13-10(7-17)9(2)14-15(13)3/h4-6,17H,7H2,1-3H3
InChIKeyAGEWZFIYOZWNHN-UHFFFAOYSA-N
MW277.28 g/mol
LogP2.23
Rot. Bonds4

About [1,3-dimethyl-5-(4-methyl-2-nitrophenoxy)pyrazol-4-yl]methanol

[1,3-dimethyl-5-(4-methyl-2-nitrophenoxy)pyrazol-4-yl]methanol (PubChem CID 61311454) has the molecular formula C13H15N3O4 and a molecular weight of 277.28 g/mol. Its IUPAC name is [1,3-dimethyl-5-(4-methyl-2-nitrophenoxy)pyrazol-4-yl]methanol.

Molecular Properties

Compound Name[1,3-dimethyl-5-(4-methyl-2-nitrophenoxy)pyrazol-4-yl]methanol
PubChem CID61311454
Molecular FormulaC13H15N3O4
Molecular Weight277.28 g/mol
Exact Mass277.11
IUPAC Name[1,3-dimethyl-5-(4-methyl-2-nitrophenoxy)pyrazol-4-yl]methanol
SMILESCc1ccc(Oc2c(CO)c(C)nn2C)c([N+](=O)[O-])c1
InChIInChI=1S/C13H15N3O4/c1-8-4-5-12(11(6-8)16(18)19)20-13-10(7-17)9(2)14-15(13)3/h4-6,17H,7H2,1-3H3
InChIKeyAGEWZFIYOZWNHN-UHFFFAOYSA-N
XLogP2.23
TPSA90.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

[5-(4,5-dichloro-2-nitrophenoxy)-1,3-dimethylpyrazol-4-yl]methanol
CID 107500283
[5-(2-methoxy-4-nitrophenoxy)-1,3-dimethylpyrazol-4-yl]methanol
CID 62111459
4-(chloromethyl)-5-(4,5-dichloro-2-nitrophenoxy)-1,3-dimethylpyrazole
CID 107500426
4-methyl-1-(4-methyl-2-nitrophenoxy)-2-nitrobenzene
CID 19897914
[5-(4-tert-butyl-2-methylphenoxy)-1,3-dimethylpyrazol-4-yl]methanol
CID 43351940
N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-5-methyl-2-nitroaniline
CID 104705466
[2-(4-methyl-2-nitrophenoxy)phenyl]methanol
CID 61311271
[5-(3,5-dimethylphenoxy)-1,3-dimethylpyrazol-4-yl]methanol
CID 28964156
1,3-dimethyl-5-(5-methyl-2-nitrophenoxy)pyrazole-4-carbonitrile
CID 63750664
4-(bromomethyl)-5-(2,4-dimethyl-6-nitrophenoxy)-1,3-dimethylpyrazole
CID 107088293
5-(4-bromo-5-fluoro-2-nitrophenoxy)-4-(bromomethyl)-1,3-dimethylpyrazole
CID 107089446
[5-(2,5-difluorophenoxy)-1,3-dimethylpyrazol-4-yl]methanol
CID 63269563

Frequently Asked Questions

What is the IUPAC name of [1,3-dimethyl-5-(4-methyl-2-nitrophenoxy)pyrazol-4-yl]methanol?
The IUPAC name of [1,3-dimethyl-5-(4-methyl-2-nitrophenoxy)pyrazol-4-yl]methanol (CID 61311454) is [1,3-dimethyl-5-(4-methyl-2-nitrophenoxy)pyrazol-4-yl]methanol.
What is the SMILES notation for [1,3-dimethyl-5-(4-methyl-2-nitrophenoxy)pyrazol-4-yl]methanol?
The canonical SMILES for [1,3-dimethyl-5-(4-methyl-2-nitrophenoxy)pyrazol-4-yl]methanol is Cc1ccc(Oc2c(CO)c(C)nn2C)c([N+](=O)[O-])c1.
What is the InChIKey of [1,3-dimethyl-5-(4-methyl-2-nitrophenoxy)pyrazol-4-yl]methanol?
The InChIKey is AGEWZFIYOZWNHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O4/c1-8-4-5-12(11(6-8)16(18)19)20-13-10(7-17)9(2)14-15(13)3/h4-6,17H,7H2,1-3H3.
What are the key properties of [1,3-dimethyl-5-(4-methyl-2-nitrophenoxy)pyrazol-4-yl]methanol?
[1,3-dimethyl-5-(4-methyl-2-nitrophenoxy)pyrazol-4-yl]methanol has a molecular weight of 277.28 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1,3-dimethyl-5-(4-methyl-2-nitrophenoxy)pyrazol-4-yl]methanol is sourced from PubChem (CID 61311454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).