1,3-dimethyl-4-[(3-propan-2-yl-2,5-dihydropyrrol-1-yl)sulfonyl]pyrazole

C12H19N3O2S — CID 155484923

IUPAC1,3-dimethyl-4-[(3-propan-2-yl-2,5-dihydropyrrol-1-yl)sulfonyl]pyrazole
SMILESCc1nn(C)cc1S(=O)(=O)N1CC=C(C(C)C)C1
InChIInChI=1S/C12H19N3O2S/c1-9(2)11-5-6-15(7-11)18(16,17)12-8-14(4)13-10(12)3/h5,8-9H,6-7H2,1-4H3
InChIKeyABEWVDGDEGNSBH-UHFFFAOYSA-N
MW269.37 g/mol
LogP1.32
Rot. Bonds3

About 1,3-dimethyl-4-[(3-propan-2-yl-2,5-dihydropyrrol-1-yl)sulfonyl]pyrazole

1,3-dimethyl-4-[(3-propan-2-yl-2,5-dihydropyrrol-1-yl)sulfonyl]pyrazole (PubChem CID 155484923) has the molecular formula C12H19N3O2S and a molecular weight of 269.37 g/mol. Its IUPAC name is 1,3-dimethyl-4-[(3-propan-2-yl-2,5-dihydropyrrol-1-yl)sulfonyl]pyrazole.

Molecular Properties

Compound Name1,3-dimethyl-4-[(3-propan-2-yl-2,5-dihydropyrrol-1-yl)sulfonyl]pyrazole
PubChem CID155484923
Molecular FormulaC12H19N3O2S
Molecular Weight269.37 g/mol
Exact Mass269.12
IUPAC Name1,3-dimethyl-4-[(3-propan-2-yl-2,5-dihydropyrrol-1-yl)sulfonyl]pyrazole
SMILESCc1nn(C)cc1S(=O)(=O)N1CC=C(C(C)C)C1
InChIInChI=1S/C12H19N3O2S/c1-9(2)11-5-6-15(7-11)18(16,17)12-8-14(4)13-10(12)3/h5,8-9H,6-7H2,1-4H3
InChIKeyABEWVDGDEGNSBH-UHFFFAOYSA-N
XLogP1.32
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-(1,3-dimethylpyrazol-4-yl)sulfonyl-4-(4-methylphenyl)sulfonylpiperazine
CID 17371555
1-(4-tert-butylphenyl)sulfonyl-4-(1,3-dimethylpyrazol-4-yl)sulfonylpiperazine
CID 17380671
1-(1,3-dimethylpyrazol-4-yl)sulfonyl-4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazine
CID 17022514
5-(1,3-dimethylpyrazol-4-yl)sulfonyl-6,7-dihydro-4H-triazolo[1,5-a]pyrazine
CID 138005435
(2R,5R)-1,4-bis[(1,3-dimethylpyrazol-4-yl)sulfonyl]-2,5-dimethylpiperazine
CID 98337206
1-(1,3-dimethylpyrazol-4-yl)sulfonylpiperidine-4-carboxylic acid
CID 3164934
1-(2-adamantyl)-4-(1,3-dimethylpyrazol-4-yl)sulfonylpiperazine
CID 22202157
4-chloro-1-(1,3-dimethylpyrazol-4-yl)sulfonyl-3,5-dimethylpyrazole
CID 6469380
(3S)-1-(1,3-dimethylpyrazol-4-yl)sulfonyl-3-(pyrrolidin-1-ylmethyl)pyrrolidin-3-ol
CID 124978908
(3R)-1-(1,3-dimethylpyrazol-4-yl)sulfonylpiperidine-3-carboxylic acid
CID 7017717
(3S)-1-(1,3-dimethylpyrazol-4-yl)sulfonylpiperidine-3-carboxylic acid
CID 7026133
1-(1,3-dimethylpyrazol-4-yl)sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122106212

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-4-[(3-propan-2-yl-2,5-dihydropyrrol-1-yl)sulfonyl]pyrazole?
The IUPAC name of 1,3-dimethyl-4-[(3-propan-2-yl-2,5-dihydropyrrol-1-yl)sulfonyl]pyrazole (CID 155484923) is 1,3-dimethyl-4-[(3-propan-2-yl-2,5-dihydropyrrol-1-yl)sulfonyl]pyrazole.
What is the SMILES notation for 1,3-dimethyl-4-[(3-propan-2-yl-2,5-dihydropyrrol-1-yl)sulfonyl]pyrazole?
The canonical SMILES for 1,3-dimethyl-4-[(3-propan-2-yl-2,5-dihydropyrrol-1-yl)sulfonyl]pyrazole is Cc1nn(C)cc1S(=O)(=O)N1CC=C(C(C)C)C1.
What is the InChIKey of 1,3-dimethyl-4-[(3-propan-2-yl-2,5-dihydropyrrol-1-yl)sulfonyl]pyrazole?
The InChIKey is ABEWVDGDEGNSBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2S/c1-9(2)11-5-6-15(7-11)18(16,17)12-8-14(4)13-10(12)3/h5,8-9H,6-7H2,1-4H3.
What are the key properties of 1,3-dimethyl-4-[(3-propan-2-yl-2,5-dihydropyrrol-1-yl)sulfonyl]pyrazole?
1,3-dimethyl-4-[(3-propan-2-yl-2,5-dihydropyrrol-1-yl)sulfonyl]pyrazole has a molecular weight of 269.37 g/mol, XLogP of 1.32, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-4-[(3-propan-2-yl-2,5-dihydropyrrol-1-yl)sulfonyl]pyrazole is sourced from PubChem (CID 155484923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).