(4-chloro-1-propan-2-ylpyrazol-5-yl)-(thian-2-yl)methanone

C12H17ClN2OS — CID 114641823

IUPAC(4-chloro-1-propan-2-ylpyrazol-5-yl)-(thian-2-yl)methanone
SMILESCC(C)n1ncc(Cl)c1C(=O)C1CCCCS1
InChIInChI=1S/C12H17ClN2OS/c1-8(2)15-11(9(13)7-14-15)12(16)10-5-3-4-6-17-10/h7-8,10H,3-6H2,1-2H3
InChIKeyHMDDTRPYTZTZIZ-UHFFFAOYSA-N
MW272.80 g/mol
LogP3.59
Rot. Bonds3

About (4-chloro-1-propan-2-ylpyrazol-5-yl)-(thian-2-yl)methanone

(4-chloro-1-propan-2-ylpyrazol-5-yl)-(thian-2-yl)methanone (PubChem CID 114641823) has the molecular formula C12H17ClN2OS and a molecular weight of 272.80 g/mol. Its IUPAC name is (4-chloro-1-propan-2-ylpyrazol-5-yl)-(thian-2-yl)methanone.

Molecular Properties

Compound Name(4-chloro-1-propan-2-ylpyrazol-5-yl)-(thian-2-yl)methanone
PubChem CID114641823
Molecular FormulaC12H17ClN2OS
Molecular Weight272.80 g/mol
Exact Mass272.08
IUPAC Name(4-chloro-1-propan-2-ylpyrazol-5-yl)-(thian-2-yl)methanone
SMILESCC(C)n1ncc(Cl)c1C(=O)C1CCCCS1
InChIInChI=1S/C12H17ClN2OS/c1-8(2)15-11(9(13)7-14-15)12(16)10-5-3-4-6-17-10/h7-8,10H,3-6H2,1-2H3
InChIKeyHMDDTRPYTZTZIZ-UHFFFAOYSA-N
XLogP3.59
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.80
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4-chloro-1-methylpyrazol-5-yl)-(thiolan-2-yl)methanone
CID 114641810
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CID 114668046
(2-aminocycloheptyl)-(4-chloro-1-propan-2-ylpyrazol-5-yl)methanone
CID 114670428
(2-aminocyclopentyl)-(4-chloro-1-propan-2-ylpyrazol-5-yl)methanone
CID 114669693
(4-chloro-1-propan-2-ylpyrazol-5-yl)-(3-methylcyclopentyl)methanone
CID 114640773
(4-chloro-1-propan-2-ylpyrazol-5-yl)-piperidin-3-ylmethanone
CID 114668061
1-(4-chloro-1-propan-2-ylpyrazol-5-yl)ethanone
CID 83876724
(4-chloro-1-propan-2-ylpyrazol-5-yl)-(1-hydroxycyclohexyl)methanone
CID 103449641
(4-chloro-1-propan-2-ylpyrazol-5-yl)-(1,2,3,4-tetrahydronaphthalen-1-yl)methanone
CID 114640104
(4-bromo-1-propan-2-ylpyrazol-5-yl)-(1,4-dithian-2-yl)methanone
CID 114641542
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl-(4-chloro-1-propan-2-ylpyrazol-5-yl)methanone
CID 114641341
(4-chloro-1-propan-2-ylpyrazol-5-yl)-(1-pyrrolidin-1-ylcyclopentyl)methanone
CID 114641237

Frequently Asked Questions

What is the IUPAC name of (4-chloro-1-propan-2-ylpyrazol-5-yl)-(thian-2-yl)methanone?
The IUPAC name of (4-chloro-1-propan-2-ylpyrazol-5-yl)-(thian-2-yl)methanone (CID 114641823) is (4-chloro-1-propan-2-ylpyrazol-5-yl)-(thian-2-yl)methanone.
What is the SMILES notation for (4-chloro-1-propan-2-ylpyrazol-5-yl)-(thian-2-yl)methanone?
The canonical SMILES for (4-chloro-1-propan-2-ylpyrazol-5-yl)-(thian-2-yl)methanone is CC(C)n1ncc(Cl)c1C(=O)C1CCCCS1.
What is the InChIKey of (4-chloro-1-propan-2-ylpyrazol-5-yl)-(thian-2-yl)methanone?
The InChIKey is HMDDTRPYTZTZIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2OS/c1-8(2)15-11(9(13)7-14-15)12(16)10-5-3-4-6-17-10/h7-8,10H,3-6H2,1-2H3.
What are the key properties of (4-chloro-1-propan-2-ylpyrazol-5-yl)-(thian-2-yl)methanone?
(4-chloro-1-propan-2-ylpyrazol-5-yl)-(thian-2-yl)methanone has a molecular weight of 272.80 g/mol, XLogP of 3.59, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-1-propan-2-ylpyrazol-5-yl)-(thian-2-yl)methanone is sourced from PubChem (CID 114641823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).