(4-chloro-1-methylpyrazol-5-yl)-(thiolan-2-yl)methanone

C9H11ClN2OS — CID 114641810

IUPAC(4-chloro-1-methylpyrazol-5-yl)-(thiolan-2-yl)methanone
SMILESCn1ncc(Cl)c1C(=O)C1CCCS1
InChIInChI=1S/C9H11ClN2OS/c1-12-8(6(10)5-11-12)9(13)7-3-2-4-14-7/h5,7H,2-4H2,1H3
InChIKeyJUTZAQUQAJVIRS-UHFFFAOYSA-N
MW230.72 g/mol
LogP2.15
Rot. Bonds2

About (4-chloro-1-methylpyrazol-5-yl)-(thiolan-2-yl)methanone

(4-chloro-1-methylpyrazol-5-yl)-(thiolan-2-yl)methanone (PubChem CID 114641810) has the molecular formula C9H11ClN2OS and a molecular weight of 230.72 g/mol. Its IUPAC name is (4-chloro-1-methylpyrazol-5-yl)-(thiolan-2-yl)methanone.

Molecular Properties

Compound Name(4-chloro-1-methylpyrazol-5-yl)-(thiolan-2-yl)methanone
PubChem CID114641810
Molecular FormulaC9H11ClN2OS
Molecular Weight230.72 g/mol
Exact Mass230.03
IUPAC Name(4-chloro-1-methylpyrazol-5-yl)-(thiolan-2-yl)methanone
SMILESCn1ncc(Cl)c1C(=O)C1CCCS1
InChIInChI=1S/C9H11ClN2OS/c1-12-8(6(10)5-11-12)9(13)7-3-2-4-14-7/h5,7H,2-4H2,1H3
InChIKeyJUTZAQUQAJVIRS-UHFFFAOYSA-N
XLogP2.15
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.72
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4-bromo-1-methylpyrazol-5-yl)-(thiolan-2-yl)methanone
CID 114641811
(4-methoxy-1-methylpyrazol-5-yl)-(thiolan-2-yl)methanone
CID 114641814
(4-chloro-1-propan-2-ylpyrazol-5-yl)-(thian-2-yl)methanone
CID 114641823
(4-chloro-1-methylpyrazol-5-yl)-(4-methylcyclohexyl)methanone
CID 114639668
(4-chloro-1-methylpyrazol-5-yl)-(4-propan-2-ylcyclohexyl)methanone
CID 114640740
(4-chloro-1-methylpyrazol-5-yl)-(oxolan-3-yl)methanone
CID 114640590
(4-chloro-1-methylpyrazol-5-yl)-(5-methyloxolan-2-yl)methanone
CID 115809395
(4-tert-butylcyclohexyl)-(4-chloro-1-methylpyrazol-5-yl)methanone
CID 114640751
(4-chloro-1-methylpyrazol-5-yl)-[(2S,6S)-2,6-dimethylpiperidin-1-yl]methanone
CID 51390125
(4-chloro-1-methylpyrazol-5-yl)-(3-ethylcyclohexyl)methanone
CID 114640760
4-chloro-1-methylpyrazole-5-carboxylic acid
CID 670823
2-amino-1-(4-chloro-1-methylpyrazol-5-yl)-2-cyclopropylpropan-1-one
CID 114668630

Frequently Asked Questions

What is the IUPAC name of (4-chloro-1-methylpyrazol-5-yl)-(thiolan-2-yl)methanone?
The IUPAC name of (4-chloro-1-methylpyrazol-5-yl)-(thiolan-2-yl)methanone (CID 114641810) is (4-chloro-1-methylpyrazol-5-yl)-(thiolan-2-yl)methanone.
What is the SMILES notation for (4-chloro-1-methylpyrazol-5-yl)-(thiolan-2-yl)methanone?
The canonical SMILES for (4-chloro-1-methylpyrazol-5-yl)-(thiolan-2-yl)methanone is Cn1ncc(Cl)c1C(=O)C1CCCS1.
What is the InChIKey of (4-chloro-1-methylpyrazol-5-yl)-(thiolan-2-yl)methanone?
The InChIKey is JUTZAQUQAJVIRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClN2OS/c1-12-8(6(10)5-11-12)9(13)7-3-2-4-14-7/h5,7H,2-4H2,1H3.
What are the key properties of (4-chloro-1-methylpyrazol-5-yl)-(thiolan-2-yl)methanone?
(4-chloro-1-methylpyrazol-5-yl)-(thiolan-2-yl)methanone has a molecular weight of 230.72 g/mol, XLogP of 2.15, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-1-methylpyrazol-5-yl)-(thiolan-2-yl)methanone is sourced from PubChem (CID 114641810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).