[1-[(3-methoxy-5-nitrophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methanol

C14H17N3O4 — CID 81151849

IUPAC[1-[(3-methoxy-5-nitrophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methanol
SMILESCOc1cc(Cn2nc(C)c(CO)c2C)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H17N3O4/c1-9-14(8-18)10(2)16(15-9)7-11-4-12(17(19)20)6-13(5-11)21-3/h4-6,18H,7-8H2,1-3H3
InChIKeyWWIXIKWJDAUTCV-UHFFFAOYSA-N
MW291.31 g/mol
LogP1.96
Rot. Bonds5

About [1-[(3-methoxy-5-nitrophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methanol

[1-[(3-methoxy-5-nitrophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methanol (PubChem CID 81151849) has the molecular formula C14H17N3O4 and a molecular weight of 291.31 g/mol. Its IUPAC name is [1-[(3-methoxy-5-nitrophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methanol.

Molecular Properties

Compound Name[1-[(3-methoxy-5-nitrophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methanol
PubChem CID81151849
Molecular FormulaC14H17N3O4
Molecular Weight291.31 g/mol
Exact Mass291.12
IUPAC Name[1-[(3-methoxy-5-nitrophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methanol
SMILESCOc1cc(Cn2nc(C)c(CO)c2C)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H17N3O4/c1-9-14(8-18)10(2)16(15-9)7-11-4-12(17(19)20)6-13(5-11)21-3/h4-6,18H,7-8H2,1-3H3
InChIKeyWWIXIKWJDAUTCV-UHFFFAOYSA-N
XLogP1.96
TPSA90.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 51.96
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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Frequently Asked Questions

What is the IUPAC name of [1-[(3-methoxy-5-nitrophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methanol?
The IUPAC name of [1-[(3-methoxy-5-nitrophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methanol (CID 81151849) is [1-[(3-methoxy-5-nitrophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methanol.
What is the SMILES notation for [1-[(3-methoxy-5-nitrophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methanol?
The canonical SMILES for [1-[(3-methoxy-5-nitrophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methanol is COc1cc(Cn2nc(C)c(CO)c2C)cc([N+](=O)[O-])c1.
What is the InChIKey of [1-[(3-methoxy-5-nitrophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methanol?
The InChIKey is WWIXIKWJDAUTCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O4/c1-9-14(8-18)10(2)16(15-9)7-11-4-12(17(19)20)6-13(5-11)21-3/h4-6,18H,7-8H2,1-3H3.
What are the key properties of [1-[(3-methoxy-5-nitrophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methanol?
[1-[(3-methoxy-5-nitrophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methanol has a molecular weight of 291.31 g/mol, XLogP of 1.96, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3-methoxy-5-nitrophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methanol is sourced from PubChem (CID 81151849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).