(2R)-2-methyl-1-(5-methyl-3-nitropyrazol-1-yl)butan-2-ol

C9H15N3O3 — CID 99604140

IUPAC(2R)-2-methyl-1-(5-methyl-3-nitropyrazol-1-yl)butan-2-ol
SMILESCC[C@@](C)(O)Cn1nc([N+](=O)[O-])cc1C
InChIInChI=1S/C9H15N3O3/c1-4-9(3,13)6-11-7(2)5-8(10-11)12(14)15/h5,13H,4,6H2,1-3H3/t9-/m1/s1
InChIKeyWBYFZKFHFONOCW-SECBINFHSA-N
MW213.24 g/mol
LogP1.26
Rot. Bonds4

About (2R)-2-methyl-1-(5-methyl-3-nitropyrazol-1-yl)butan-2-ol

(2R)-2-methyl-1-(5-methyl-3-nitropyrazol-1-yl)butan-2-ol (PubChem CID 99604140) has the molecular formula C9H15N3O3 and a molecular weight of 213.24 g/mol. Its IUPAC name is (2R)-2-methyl-1-(5-methyl-3-nitropyrazol-1-yl)butan-2-ol.

Molecular Properties

Compound Name(2R)-2-methyl-1-(5-methyl-3-nitropyrazol-1-yl)butan-2-ol
PubChem CID99604140
Molecular FormulaC9H15N3O3
Molecular Weight213.24 g/mol
Exact Mass213.11
IUPAC Name(2R)-2-methyl-1-(5-methyl-3-nitropyrazol-1-yl)butan-2-ol
SMILESCC[C@@](C)(O)Cn1nc([N+](=O)[O-])cc1C
InChIInChI=1S/C9H15N3O3/c1-4-9(3,13)6-11-7(2)5-8(10-11)12(14)15/h5,13H,4,6H2,1-3H3/t9-/m1/s1
InChIKeyWBYFZKFHFONOCW-SECBINFHSA-N
XLogP1.26
TPSA81.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.24
LogP ≤ 51.26
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-(ethylsulfanylmethyl)-5-methyl-3-nitropyrazole
CID 118976149
1-(chloromethyl)-5-methyl-3-nitropyrazole
CID 7172341
ethyl 2-(5-methyl-3-nitropyrazol-1-yl)acetate
CID 771926
1-[5-(hydroxymethyl)-3-nitropyrazol-1-yl]-2-methylpropan-2-ol
CID 86684017
methyl 2,2-dimethyl-4-(5-methyl-3-nitropyrazol-1-yl)-3-oxobutanoate
CID 112752323
N-methyl-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]pyridin-2-amine
CID 114253456
3-(5-methyl-3-nitropyrazol-1-yl)-N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]propanamide
CID 19283152
ethyl 4-[2-(5-methyl-3-nitropyrazol-1-yl)acetyl]piperazine-1-carboxylate
CID 4773615
2-[(5-methyl-3-nitropyrazol-1-yl)methyl]pyridin-4-amine
CID 114253457
2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)-N-propylpropan-1-amine
CID 114253449
1-(4-chloro-3-nitropyrazol-1-yl)-2-methylbutan-2-ol
CID 114495889
1-ethyl-3-nitropyrazol-5-amine
CID 146680468

Frequently Asked Questions

What is the IUPAC name of (2R)-2-methyl-1-(5-methyl-3-nitropyrazol-1-yl)butan-2-ol?
The IUPAC name of (2R)-2-methyl-1-(5-methyl-3-nitropyrazol-1-yl)butan-2-ol (CID 99604140) is (2R)-2-methyl-1-(5-methyl-3-nitropyrazol-1-yl)butan-2-ol.
What is the SMILES notation for (2R)-2-methyl-1-(5-methyl-3-nitropyrazol-1-yl)butan-2-ol?
The canonical SMILES for (2R)-2-methyl-1-(5-methyl-3-nitropyrazol-1-yl)butan-2-ol is CC[C@@](C)(O)Cn1nc([N+](=O)[O-])cc1C.
What is the InChIKey of (2R)-2-methyl-1-(5-methyl-3-nitropyrazol-1-yl)butan-2-ol?
The InChIKey is WBYFZKFHFONOCW-SECBINFHSA-N. The full InChI is InChI=1S/C9H15N3O3/c1-4-9(3,13)6-11-7(2)5-8(10-11)12(14)15/h5,13H,4,6H2,1-3H3/t9-/m1/s1.
What are the key properties of (2R)-2-methyl-1-(5-methyl-3-nitropyrazol-1-yl)butan-2-ol?
(2R)-2-methyl-1-(5-methyl-3-nitropyrazol-1-yl)butan-2-ol has a molecular weight of 213.24 g/mol, XLogP of 1.26, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-methyl-1-(5-methyl-3-nitropyrazol-1-yl)butan-2-ol is sourced from PubChem (CID 99604140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).