N-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-1-methylsulfonylpiperidine-4-carboxamide

C13H21ClN4O3S — CID 19333043

IUPACN-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-1-methylsulfonylpiperidine-4-carboxamide
SMILESCCn1cc(Cl)c(CNC(=O)C2CCN(S(C)(=O)=O)CC2)n1
InChIInChI=1S/C13H21ClN4O3S/c1-3-17-9-11(14)12(16-17)8-15-13(19)10-4-6-18(7-5-10)22(2,20)21/h9-10H,3-8H2,1-2H3,(H,15,19)
InChIKeyWPCLDOLDSBRARW-UHFFFAOYSA-N
MW348.86 g/mol
LogP0.84
Rot. Bonds5

About N-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-1-methylsulfonylpiperidine-4-carboxamide

N-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-1-methylsulfonylpiperidine-4-carboxamide (PubChem CID 19333043) has the molecular formula C13H21ClN4O3S and a molecular weight of 348.86 g/mol. Its IUPAC name is N-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-1-methylsulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-1-methylsulfonylpiperidine-4-carboxamide
PubChem CID19333043
Molecular FormulaC13H21ClN4O3S
Molecular Weight348.86 g/mol
Exact Mass348.10
IUPAC NameN-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-1-methylsulfonylpiperidine-4-carboxamide
SMILESCCn1cc(Cl)c(CNC(=O)C2CCN(S(C)(=O)=O)CC2)n1
InChIInChI=1S/C13H21ClN4O3S/c1-3-17-9-11(14)12(16-17)8-15-13(19)10-4-6-18(7-5-10)22(2,20)21/h9-10H,3-8H2,1-2H3,(H,15,19)
InChIKeyWPCLDOLDSBRARW-UHFFFAOYSA-N
XLogP0.84
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.86
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-1-methylsulfonylpiperidine-4-carboxamide?
The IUPAC name of N-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-1-methylsulfonylpiperidine-4-carboxamide (CID 19333043) is N-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-1-methylsulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-1-methylsulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-1-methylsulfonylpiperidine-4-carboxamide is CCn1cc(Cl)c(CNC(=O)C2CCN(S(C)(=O)=O)CC2)n1.
What is the InChIKey of N-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-1-methylsulfonylpiperidine-4-carboxamide?
The InChIKey is WPCLDOLDSBRARW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClN4O3S/c1-3-17-9-11(14)12(16-17)8-15-13(19)10-4-6-18(7-5-10)22(2,20)21/h9-10H,3-8H2,1-2H3,(H,15,19).
What are the key properties of N-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-1-methylsulfonylpiperidine-4-carboxamide?
N-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-1-methylsulfonylpiperidine-4-carboxamide has a molecular weight of 348.86 g/mol, XLogP of 0.84, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-1-methylsulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 19333043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).