N-[3-(4-chloropyrazol-1-yl)propyl]-1-methylsulfonylpiperidine-4-carboxamide

C13H21ClN4O3S — CID 19582153

IUPACN-[3-(4-chloropyrazol-1-yl)propyl]-1-methylsulfonylpiperidine-4-carboxamide
SMILESCS(=O)(=O)N1CCC(C(=O)NCCCn2cc(Cl)cn2)CC1
InChIInChI=1S/C13H21ClN4O3S/c1-22(20,21)18-7-3-11(4-8-18)13(19)15-5-2-6-17-10-12(14)9-16-17/h9-11H,2-8H2,1H3,(H,15,19)
InChIKeyYPYHZKQVHLXNMH-UHFFFAOYSA-N
MW348.86 g/mol
LogP0.71
Rot. Bonds6

About N-[3-(4-chloropyrazol-1-yl)propyl]-1-methylsulfonylpiperidine-4-carboxamide

N-[3-(4-chloropyrazol-1-yl)propyl]-1-methylsulfonylpiperidine-4-carboxamide (PubChem CID 19582153) has the molecular formula C13H21ClN4O3S and a molecular weight of 348.86 g/mol. Its IUPAC name is N-[3-(4-chloropyrazol-1-yl)propyl]-1-methylsulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[3-(4-chloropyrazol-1-yl)propyl]-1-methylsulfonylpiperidine-4-carboxamide
PubChem CID19582153
Molecular FormulaC13H21ClN4O3S
Molecular Weight348.86 g/mol
Exact Mass348.10
IUPAC NameN-[3-(4-chloropyrazol-1-yl)propyl]-1-methylsulfonylpiperidine-4-carboxamide
SMILESCS(=O)(=O)N1CCC(C(=O)NCCCn2cc(Cl)cn2)CC1
InChIInChI=1S/C13H21ClN4O3S/c1-22(20,21)18-7-3-11(4-8-18)13(19)15-5-2-6-17-10-12(14)9-16-17/h9-11H,2-8H2,1H3,(H,15,19)
InChIKeyYPYHZKQVHLXNMH-UHFFFAOYSA-N
XLogP0.71
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.86
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-methylsulfonyl-N-(3-pyrazol-1-ylpropyl)piperidine-4-carboxamide
CID 19332404
N-[3-(4-chloro-3-methyl-1H-pyrazol-1-yl)propyl]-1-(methylsulfonyl)-4-piperidinecarboxamide
CID 19584299
1-(2-amino-2-oxoethyl)-N-[2-(4-chloro-1H-pyrazol-1-yl)ethyl]-4-piperidinecarboxamide
CID 70760807
1-(2-{[2-(4-chloro-1H-pyrazol-1-yl)ethyl]amino}-2-oxoethyl)-4-piperidinecarboxamide
CID 72893561
N-[2-(4-chloro-1H-pyrazol-1-yl)ethyl]-1-(cyclopropylcarbonyl)-4-piperidinecarboxamide
CID 72899748
N-[2-(4-chloro-1H-pyrazol-1-yl)ethyl]-2-(1-isopropyl-4-piperidinyl)acetamide
CID 72845963
N-[3-(4-chloro-1H-pyrazol-1-yl)propyl]-2-(1-ethyl-4-piperidinyl)acetamide
CID 72933065
N-{[1-(propylsulfonyl)piperidin-4-yl]methyl}-3-(1H-pyrazol-1-yl)propanamide
CID 131890431
2-Amino-4-(4-chloropyrazol-1-yl)-1-(4-methylpiperidin-1-yl)butan-1-one;hydrochloride
CID 66898274
2-Amino-4-(4-chloropyrazol-1-yl)-1-(4-methylpiperidin-1-yl)butan-1-one
CID 66898275
N-[(1-methyl-1H-pyrazol-4-yl)methyl]-1-(methylsulfonyl)piperidine-4-carboxamide
CID 17022628
N-[2-(4-bromopyrazol-1-yl)ethyl]-1-methylsulfonylpiperidine-4-carboxamide
CID 19282978

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-chloropyrazol-1-yl)propyl]-1-methylsulfonylpiperidine-4-carboxamide?
The IUPAC name of N-[3-(4-chloropyrazol-1-yl)propyl]-1-methylsulfonylpiperidine-4-carboxamide (CID 19582153) is N-[3-(4-chloropyrazol-1-yl)propyl]-1-methylsulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-[3-(4-chloropyrazol-1-yl)propyl]-1-methylsulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-[3-(4-chloropyrazol-1-yl)propyl]-1-methylsulfonylpiperidine-4-carboxamide is CS(=O)(=O)N1CCC(C(=O)NCCCn2cc(Cl)cn2)CC1.
What is the InChIKey of N-[3-(4-chloropyrazol-1-yl)propyl]-1-methylsulfonylpiperidine-4-carboxamide?
The InChIKey is YPYHZKQVHLXNMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClN4O3S/c1-22(20,21)18-7-3-11(4-8-18)13(19)15-5-2-6-17-10-12(14)9-16-17/h9-11H,2-8H2,1H3,(H,15,19).
What are the key properties of N-[3-(4-chloropyrazol-1-yl)propyl]-1-methylsulfonylpiperidine-4-carboxamide?
N-[3-(4-chloropyrazol-1-yl)propyl]-1-methylsulfonylpiperidine-4-carboxamide has a molecular weight of 348.86 g/mol, XLogP of 0.71, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-chloropyrazol-1-yl)propyl]-1-methylsulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 19582153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).