[4-(3-methyl-4-nitro-1-propylpyrazol-5-yl)oxyphenyl]methanol

C14H17N3O4 — CID 79870004

IUPAC[4-(3-methyl-4-nitro-1-propylpyrazol-5-yl)oxyphenyl]methanol
SMILESCCCn1nc(C)c([N+](=O)[O-])c1Oc1ccc(CO)cc1
InChIInChI=1S/C14H17N3O4/c1-3-8-16-14(13(17(19)20)10(2)15-16)21-12-6-4-11(9-18)5-7-12/h4-7,18H,3,8-9H2,1-2H3
InChIKeyMZMJSYQXHYCXAM-UHFFFAOYSA-N
MW291.31 g/mol
LogP2.79
Rot. Bonds6

About [4-(3-methyl-4-nitro-1-propylpyrazol-5-yl)oxyphenyl]methanol

[4-(3-methyl-4-nitro-1-propylpyrazol-5-yl)oxyphenyl]methanol (PubChem CID 79870004) has the molecular formula C14H17N3O4 and a molecular weight of 291.31 g/mol. Its IUPAC name is [4-(3-methyl-4-nitro-1-propylpyrazol-5-yl)oxyphenyl]methanol.

Molecular Properties

Compound Name[4-(3-methyl-4-nitro-1-propylpyrazol-5-yl)oxyphenyl]methanol
PubChem CID79870004
Molecular FormulaC14H17N3O4
Molecular Weight291.31 g/mol
Exact Mass291.12
IUPAC Name[4-(3-methyl-4-nitro-1-propylpyrazol-5-yl)oxyphenyl]methanol
SMILESCCCn1nc(C)c([N+](=O)[O-])c1Oc1ccc(CO)cc1
InChIInChI=1S/C14H17N3O4/c1-3-8-16-14(13(17(19)20)10(2)15-16)21-12-6-4-11(9-18)5-7-12/h4-7,18H,3,8-9H2,1-2H3
InChIKeyMZMJSYQXHYCXAM-UHFFFAOYSA-N
XLogP2.79
TPSA90.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 52.79
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

4-(3-methyl-4-nitro-1-propylpyrazol-5-yl)oxyphenol
CID 66028601
N-methyl-4-(3-methyl-4-nitro-1-propylpyrazol-5-yl)oxyaniline
CID 66029957
2-methyl-3-(3-methyl-4-nitro-1-propylpyrazol-5-yl)oxyphenol
CID 66028409
3-bromo-5-(3-methyl-4-nitro-1-propylpyrazol-5-yl)oxypyridine
CID 66012912
O-(3-methyl-4-nitro-1-propylpyrazol-5-yl)hydroxylamine
CID 79427038
2-[4-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)oxyphenyl]ethanol
CID 107709674
[4-[4-(hydroxymethyl)-1,3-dimethylpyrazol-5-yl]oxyphenyl]methanol
CID 61228953
ethyl 3-methyl-4-nitro-1-propylpyrazole-5-carboxylate
CID 71650999
[4-(4-amino-1-methyl-3-propylpyrazol-5-yl)oxyphenyl]methanol
CID 66019121
[4-[[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]methyl]phenyl]methanol
CID 107232327
3-(3-methyl-4-nitro-1-propylpyrazol-5-yl)oxycyclobutan-1-amine
CID 66029010
3-(3-methyl-4-nitro-1-propylpyrazol-5-yl)oxy-N-propan-2-ylpropan-1-amine
CID 66027269

Frequently Asked Questions

What is the IUPAC name of [4-(3-methyl-4-nitro-1-propylpyrazol-5-yl)oxyphenyl]methanol?
The IUPAC name of [4-(3-methyl-4-nitro-1-propylpyrazol-5-yl)oxyphenyl]methanol (CID 79870004) is [4-(3-methyl-4-nitro-1-propylpyrazol-5-yl)oxyphenyl]methanol.
What is the SMILES notation for [4-(3-methyl-4-nitro-1-propylpyrazol-5-yl)oxyphenyl]methanol?
The canonical SMILES for [4-(3-methyl-4-nitro-1-propylpyrazol-5-yl)oxyphenyl]methanol is CCCn1nc(C)c([N+](=O)[O-])c1Oc1ccc(CO)cc1.
What is the InChIKey of [4-(3-methyl-4-nitro-1-propylpyrazol-5-yl)oxyphenyl]methanol?
The InChIKey is MZMJSYQXHYCXAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O4/c1-3-8-16-14(13(17(19)20)10(2)15-16)21-12-6-4-11(9-18)5-7-12/h4-7,18H,3,8-9H2,1-2H3.
What are the key properties of [4-(3-methyl-4-nitro-1-propylpyrazol-5-yl)oxyphenyl]methanol?
[4-(3-methyl-4-nitro-1-propylpyrazol-5-yl)oxyphenyl]methanol has a molecular weight of 291.31 g/mol, XLogP of 2.79, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-methyl-4-nitro-1-propylpyrazol-5-yl)oxyphenyl]methanol is sourced from PubChem (CID 79870004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).