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

C9H15N3O3S — CID 103704751

IUPAC3-(1,3-dimethyl-4-nitropyrazol-5-yl)sulfanylbutan-2-ol
SMILESCc1nn(C)c(SC(C)C(C)O)c1[N+](=O)[O-]
InChIInChI=1S/C9H15N3O3S/c1-5-8(12(14)15)9(11(4)10-5)16-7(3)6(2)13/h6-7,13H,1-4H3
InChIKeyWICQOILVCYDPOB-UHFFFAOYSA-N
MW245.30 g/mol
LogP1.50
Rot. Bonds4

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

3-(1,3-dimethyl-4-nitropyrazol-5-yl)sulfanylbutan-2-ol (PubChem CID 103704751) has the molecular formula C9H15N3O3S and a molecular weight of 245.30 g/mol. Its IUPAC name is 3-(1,3-dimethyl-4-nitropyrazol-5-yl)sulfanylbutan-2-ol.

Molecular Properties

Compound Name3-(1,3-dimethyl-4-nitropyrazol-5-yl)sulfanylbutan-2-ol
PubChem CID103704751
Molecular FormulaC9H15N3O3S
Molecular Weight245.30 g/mol
Exact Mass245.08
IUPAC Name3-(1,3-dimethyl-4-nitropyrazol-5-yl)sulfanylbutan-2-ol
SMILESCc1nn(C)c(SC(C)C(C)O)c1[N+](=O)[O-]
InChIInChI=1S/C9H15N3O3S/c1-5-8(12(14)15)9(11(4)10-5)16-7(3)6(2)13/h6-7,13H,1-4H3
InChIKeyWICQOILVCYDPOB-UHFFFAOYSA-N
XLogP1.50
TPSA81.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.30
LogP ≤ 51.50
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

(3S)-3-(1,3-dimethyl-4-nitropyrazol-5-yl)sulfanylbutan-2-one
CID 95974548
3-(1,3-dimethyl-4-nitropyrazol-5-yl)sulfanyl-2-methylpropanoic acid
CID 64913929
3-(1,3-dimethyl-4-nitropyrazol-5-yl)pentan-2-ol
CID 63201638
3-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)sulfanylbutan-1-ol
CID 66136094
4-methyl-3-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)pentan-2-ol
CID 66023937
N-but-3-yn-2-yl-1,3-dimethyl-4-nitropyrazol-5-amine
CID 114382971
1-N'-(1,3-dimethyl-4-nitropyrazol-5-yl)ethane-1,1-diamine
CID 139771367
2-methyl-2-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)sulfanylpropanoic acid
CID 81229837
1-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-3-methylbutan-2-ol
CID 115644085
2-bromo-1-(1,3-dimethyl-4-nitropyrazol-5-yl)ethanone
CID 45156993
methyl 2-methyl-3-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)sulfanylpropanoate
CID 66113787
methyl 3-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)sulfanylbutanoate
CID 66115985

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dimethyl-4-nitropyrazol-5-yl)sulfanylbutan-2-ol?
The IUPAC name of 3-(1,3-dimethyl-4-nitropyrazol-5-yl)sulfanylbutan-2-ol (CID 103704751) is 3-(1,3-dimethyl-4-nitropyrazol-5-yl)sulfanylbutan-2-ol.
What is the SMILES notation for 3-(1,3-dimethyl-4-nitropyrazol-5-yl)sulfanylbutan-2-ol?
The canonical SMILES for 3-(1,3-dimethyl-4-nitropyrazol-5-yl)sulfanylbutan-2-ol is Cc1nn(C)c(SC(C)C(C)O)c1[N+](=O)[O-].
What is the InChIKey of 3-(1,3-dimethyl-4-nitropyrazol-5-yl)sulfanylbutan-2-ol?
The InChIKey is WICQOILVCYDPOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O3S/c1-5-8(12(14)15)9(11(4)10-5)16-7(3)6(2)13/h6-7,13H,1-4H3.
What are the key properties of 3-(1,3-dimethyl-4-nitropyrazol-5-yl)sulfanylbutan-2-ol?
3-(1,3-dimethyl-4-nitropyrazol-5-yl)sulfanylbutan-2-ol has a molecular weight of 245.30 g/mol, XLogP of 1.50, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dimethyl-4-nitropyrazol-5-yl)sulfanylbutan-2-ol is sourced from PubChem (CID 103704751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).