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

C9H13N3O3S — CID 95974548

IUPAC(3S)-3-(1,3-dimethyl-4-nitropyrazol-5-yl)sulfanylbutan-2-one
SMILESCC(=O)[C@H](C)Sc1c([N+](=O)[O-])c(C)nn1C
InChIInChI=1S/C9H13N3O3S/c1-5-8(12(14)15)9(11(4)10-5)16-7(3)6(2)13/h7H,1-4H3/t7-/m0/s1
InChIKeyDYUHKLBHTFWRRL-ZETCQYMHSA-N
MW243.29 g/mol
LogP1.71
Rot. Bonds4

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

(3S)-3-(1,3-dimethyl-4-nitropyrazol-5-yl)sulfanylbutan-2-one (PubChem CID 95974548) has the molecular formula C9H13N3O3S and a molecular weight of 243.29 g/mol. Its IUPAC name is (3S)-3-(1,3-dimethyl-4-nitropyrazol-5-yl)sulfanylbutan-2-one.

Molecular Properties

Compound Name(3S)-3-(1,3-dimethyl-4-nitropyrazol-5-yl)sulfanylbutan-2-one
PubChem CID95974548
Molecular FormulaC9H13N3O3S
Molecular Weight243.29 g/mol
Exact Mass243.07
IUPAC Name(3S)-3-(1,3-dimethyl-4-nitropyrazol-5-yl)sulfanylbutan-2-one
SMILESCC(=O)[C@H](C)Sc1c([N+](=O)[O-])c(C)nn1C
InChIInChI=1S/C9H13N3O3S/c1-5-8(12(14)15)9(11(4)10-5)16-7(3)6(2)13/h7H,1-4H3/t7-/m0/s1
InChIKeyDYUHKLBHTFWRRL-ZETCQYMHSA-N
XLogP1.71
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.29
LogP ≤ 51.71
H-Bond Donors ≤ 50
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

3-(1,3-dimethyl-4-nitropyrazol-5-yl)sulfanylbutan-2-ol
CID 103704751
3-(1,3-dimethyl-4-nitropyrazol-5-yl)sulfanyl-2-methylpropanoic acid
CID 64913929
3-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)sulfanylbutan-1-ol
CID 66136094
3-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)sulfanylbutan-1-ol
CID 66137662
3-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)sulfanylbutanoic acid
CID 66113919
2-[(1,3-dimethyl-4-nitropyrazol-5-yl)-propan-2-ylamino]acetic acid
CID 60828547
2-methyl-2-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)sulfanylpropanoic acid
CID 81229837
(1,3-dimethyl-4-nitropyrazol-5-yl) hydrogen carbonate
CID 70473634
2-bromo-1-(1,3-dimethyl-4-nitropyrazol-5-yl)ethanone
CID 45156993
methyl 3-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)sulfanylbutanoate
CID 66115985
2-(1,3-dimethyl-4-nitropyrazol-5-yl)-4-methylpentanoic acid
CID 104571810
2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-N-methylpropanamide
CID 54950283

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(1,3-dimethyl-4-nitropyrazol-5-yl)sulfanylbutan-2-one?
The IUPAC name of (3S)-3-(1,3-dimethyl-4-nitropyrazol-5-yl)sulfanylbutan-2-one (CID 95974548) is (3S)-3-(1,3-dimethyl-4-nitropyrazol-5-yl)sulfanylbutan-2-one.
What is the SMILES notation for (3S)-3-(1,3-dimethyl-4-nitropyrazol-5-yl)sulfanylbutan-2-one?
The canonical SMILES for (3S)-3-(1,3-dimethyl-4-nitropyrazol-5-yl)sulfanylbutan-2-one is CC(=O)[C@H](C)Sc1c([N+](=O)[O-])c(C)nn1C.
What is the InChIKey of (3S)-3-(1,3-dimethyl-4-nitropyrazol-5-yl)sulfanylbutan-2-one?
The InChIKey is DYUHKLBHTFWRRL-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H13N3O3S/c1-5-8(12(14)15)9(11(4)10-5)16-7(3)6(2)13/h7H,1-4H3/t7-/m0/s1.
What are the key properties of (3S)-3-(1,3-dimethyl-4-nitropyrazol-5-yl)sulfanylbutan-2-one?
(3S)-3-(1,3-dimethyl-4-nitropyrazol-5-yl)sulfanylbutan-2-one has a molecular weight of 243.29 g/mol, XLogP of 1.71, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(1,3-dimethyl-4-nitropyrazol-5-yl)sulfanylbutan-2-one is sourced from PubChem (CID 95974548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).