3-(1,3-dimethyl-4-nitropyrazol-5-yl)pentan-2-ol

C10H17N3O3 — CID 63201638

IUPAC3-(1,3-dimethyl-4-nitropyrazol-5-yl)pentan-2-ol
SMILESCCC(c1c([N+](=O)[O-])c(C)nn1C)C(C)O
InChIInChI=1S/C10H17N3O3/c1-5-8(7(3)14)10-9(13(15)16)6(2)11-12(10)4/h7-8,14H,5H2,1-4H3
InChIKeyYHENEOZMTCMACG-UHFFFAOYSA-N
MW227.26 g/mol
LogP1.51
Rot. Bonds4

About 3-(1,3-dimethyl-4-nitropyrazol-5-yl)pentan-2-ol

3-(1,3-dimethyl-4-nitropyrazol-5-yl)pentan-2-ol (PubChem CID 63201638) has the molecular formula C10H17N3O3 and a molecular weight of 227.26 g/mol. Its IUPAC name is 3-(1,3-dimethyl-4-nitropyrazol-5-yl)pentan-2-ol.

Molecular Properties

Compound Name3-(1,3-dimethyl-4-nitropyrazol-5-yl)pentan-2-ol
PubChem CID63201638
Molecular FormulaC10H17N3O3
Molecular Weight227.26 g/mol
Exact Mass227.13
IUPAC Name3-(1,3-dimethyl-4-nitropyrazol-5-yl)pentan-2-ol
SMILESCCC(c1c([N+](=O)[O-])c(C)nn1C)C(C)O
InChIInChI=1S/C10H17N3O3/c1-5-8(7(3)14)10-9(13(15)16)6(2)11-12(10)4/h7-8,14H,5H2,1-4H3
InChIKeyYHENEOZMTCMACG-UHFFFAOYSA-N
XLogP1.51
TPSA81.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 51.51
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

3-(3-methyl-5-nitroimidazol-4-yl)pentan-2-ol
CID 63201536
3-(1,3-dimethyl-4-nitropyrazol-5-yl)-N-ethyl-4-methylpentan-2-amine
CID 63198351
2-(1,3-dimethyl-4-nitropyrazol-5-yl)-4-methylpentanoic acid
CID 104571810
1-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-3-methylbutan-2-ol
CID 115644085
3-(1,3-dimethyl-4-nitropyrazol-5-yl)sulfanylbutan-2-ol
CID 103704751
4-methyl-3-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)pentan-2-ol
CID 66023937
5-(2-bromo-4-methylpentan-3-yl)-1-ethyl-3-methyl-4-nitropyrazole
CID 66012873
2-bromo-1-(1,3-dimethyl-4-nitropyrazol-5-yl)ethanone
CID 45156993
1-N-(1,3-dimethyl-4-nitropyrazol-5-yl)-2-N,2-N-dimethylpropane-1,2-diamine
CID 54913295
5-(3-chlorobutan-2-yl)-3-methyl-4-nitro-1-propylpyrazole
CID 66028056
3-(1,3-dimethyl-4-nitropyrazol-5-yl)sulfanyl-2-methylpropanoic acid
CID 64913929
5-(3-bromopentan-2-yl)-1-methyl-4-nitro-3-propylpyrazole
CID 66018722

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dimethyl-4-nitropyrazol-5-yl)pentan-2-ol?
The IUPAC name of 3-(1,3-dimethyl-4-nitropyrazol-5-yl)pentan-2-ol (CID 63201638) is 3-(1,3-dimethyl-4-nitropyrazol-5-yl)pentan-2-ol.
What is the SMILES notation for 3-(1,3-dimethyl-4-nitropyrazol-5-yl)pentan-2-ol?
The canonical SMILES for 3-(1,3-dimethyl-4-nitropyrazol-5-yl)pentan-2-ol is CCC(c1c([N+](=O)[O-])c(C)nn1C)C(C)O.
What is the InChIKey of 3-(1,3-dimethyl-4-nitropyrazol-5-yl)pentan-2-ol?
The InChIKey is YHENEOZMTCMACG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O3/c1-5-8(7(3)14)10-9(13(15)16)6(2)11-12(10)4/h7-8,14H,5H2,1-4H3.
What are the key properties of 3-(1,3-dimethyl-4-nitropyrazol-5-yl)pentan-2-ol?
3-(1,3-dimethyl-4-nitropyrazol-5-yl)pentan-2-ol has a molecular weight of 227.26 g/mol, XLogP of 1.51, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dimethyl-4-nitropyrazol-5-yl)pentan-2-ol is sourced from PubChem (CID 63201638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).