4-(chloromethyl)-1-(1H-pyrazol-4-ylsulfonyl)piperidine

C9H14ClN3O2S — CID 63400920

IUPAC4-(chloromethyl)-1-(1H-pyrazol-4-ylsulfonyl)piperidine
SMILESO=S(=O)(c1cn[nH]c1)N1CCC(CCl)CC1
InChIInChI=1S/C9H14ClN3O2S/c10-5-8-1-3-13(4-2-8)16(14,15)9-6-11-12-7-9/h6-8H,1-5H2,(H,11,12)
InChIKeyPKDLLMJLAWTYQW-UHFFFAOYSA-N
MW263.75 g/mol
LogP1.05
Rot. Bonds3

About 4-(chloromethyl)-1-(1H-pyrazol-4-ylsulfonyl)piperidine

4-(chloromethyl)-1-(1H-pyrazol-4-ylsulfonyl)piperidine (PubChem CID 63400920) has the molecular formula C9H14ClN3O2S and a molecular weight of 263.75 g/mol. Its IUPAC name is 4-(chloromethyl)-1-(1H-pyrazol-4-ylsulfonyl)piperidine.

Molecular Properties

Compound Name4-(chloromethyl)-1-(1H-pyrazol-4-ylsulfonyl)piperidine
PubChem CID63400920
Molecular FormulaC9H14ClN3O2S
Molecular Weight263.75 g/mol
Exact Mass263.05
IUPAC Name4-(chloromethyl)-1-(1H-pyrazol-4-ylsulfonyl)piperidine
SMILESO=S(=O)(c1cn[nH]c1)N1CCC(CCl)CC1
InChIInChI=1S/C9H14ClN3O2S/c10-5-8-1-3-13(4-2-8)16(14,15)9-6-11-12-7-9/h6-8H,1-5H2,(H,11,12)
InChIKeyPKDLLMJLAWTYQW-UHFFFAOYSA-N
XLogP1.05
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.75
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(chloromethyl)-1-(1H-pyrazol-4-ylsulfonyl)piperidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(1H-pyrazol-4-ylsulfonyl)azepane
CID 60911155
1-cyclopropyl-4-(1H-pyrazol-4-ylsulfonyl)piperazine
CID 47268244
4-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-1H-pyrazole
CID 64597039
4-[1-(1H-pyrazol-4-ylsulfonyl)piperidin-4-yl]pyridine
CID 95824755
ethyl 1-(1H-pyrazol-4-ylsulfonyl)piperidine-4-carboxylate
CID 54934456
N-methyl-1-(1H-pyrazol-4-ylsulfonyl)pyrrolidin-3-amine
CID 115300228
3-ethyl-1-(1H-pyrazol-4-ylsulfonyl)piperidin-4-ol
CID 114510125
5-[[(4S)-1-(1H-pyrazol-4-ylsulfonyl)azepan-4-yl]methyl]pyrazin-2-amine
CID 124943744
1-(2-chlorophenyl)-4-(1H-pyrazol-4-ylsulfonyl)piperazine
CID 60916370
1-(4-chlorophenyl)-4-(1H-pyrazol-4-ylsulfonyl)piperazine
CID 60915587
4-(1H-pyrazol-4-ylsulfonyl)piperazin-2-one
CID 47265881
3-ethyl-1-(1H-pyrazol-4-ylsulfonyl)piperidin-4-one
CID 114508574

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-1-(1H-pyrazol-4-ylsulfonyl)piperidine?
The IUPAC name of 4-(chloromethyl)-1-(1H-pyrazol-4-ylsulfonyl)piperidine (CID 63400920) is 4-(chloromethyl)-1-(1H-pyrazol-4-ylsulfonyl)piperidine.
What is the SMILES notation for 4-(chloromethyl)-1-(1H-pyrazol-4-ylsulfonyl)piperidine?
The canonical SMILES for 4-(chloromethyl)-1-(1H-pyrazol-4-ylsulfonyl)piperidine is O=S(=O)(c1cn[nH]c1)N1CCC(CCl)CC1.
What is the InChIKey of 4-(chloromethyl)-1-(1H-pyrazol-4-ylsulfonyl)piperidine?
The InChIKey is PKDLLMJLAWTYQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14ClN3O2S/c10-5-8-1-3-13(4-2-8)16(14,15)9-6-11-12-7-9/h6-8H,1-5H2,(H,11,12).
What are the key properties of 4-(chloromethyl)-1-(1H-pyrazol-4-ylsulfonyl)piperidine?
4-(chloromethyl)-1-(1H-pyrazol-4-ylsulfonyl)piperidine has a molecular weight of 263.75 g/mol, XLogP of 1.05, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-1-(1H-pyrazol-4-ylsulfonyl)piperidine is sourced from PubChem (CID 63400920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).