N-[(4-chloro-1-methylpyrazol-5-yl)methyl]-1-methylsulfonylpiperidine-4-carboxamide

C12H19ClN4O3S — CID 19322950

IUPACN-[(4-chloro-1-methylpyrazol-5-yl)methyl]-1-methylsulfonylpiperidine-4-carboxamide
SMILESCn1ncc(Cl)c1CNC(=O)C1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C12H19ClN4O3S/c1-16-11(10(13)7-15-16)8-14-12(18)9-3-5-17(6-4-9)21(2,19)20/h7,9H,3-6,8H2,1-2H3,(H,14,18)
InChIKeyDYFNUTRXICAPGC-UHFFFAOYSA-N
MW334.83 g/mol
LogP0.36
Rot. Bonds4

About N-[(4-chloro-1-methylpyrazol-5-yl)methyl]-1-methylsulfonylpiperidine-4-carboxamide

N-[(4-chloro-1-methylpyrazol-5-yl)methyl]-1-methylsulfonylpiperidine-4-carboxamide (PubChem CID 19322950) has the molecular formula C12H19ClN4O3S and a molecular weight of 334.83 g/mol. Its IUPAC name is N-[(4-chloro-1-methylpyrazol-5-yl)methyl]-1-methylsulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[(4-chloro-1-methylpyrazol-5-yl)methyl]-1-methylsulfonylpiperidine-4-carboxamide
PubChem CID19322950
Molecular FormulaC12H19ClN4O3S
Molecular Weight334.83 g/mol
Exact Mass334.09
IUPAC NameN-[(4-chloro-1-methylpyrazol-5-yl)methyl]-1-methylsulfonylpiperidine-4-carboxamide
SMILESCn1ncc(Cl)c1CNC(=O)C1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C12H19ClN4O3S/c1-16-11(10(13)7-15-16)8-14-12(18)9-3-5-17(6-4-9)21(2,19)20/h7,9H,3-6,8H2,1-2H3,(H,14,18)
InChIKeyDYFNUTRXICAPGC-UHFFFAOYSA-N
XLogP0.36
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.83
LogP ≤ 50.36
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-methylpyrazol-5-yl)methyl]-1-methylsulfonylpiperidine-4-carboxamide?
The IUPAC name of N-[(4-chloro-1-methylpyrazol-5-yl)methyl]-1-methylsulfonylpiperidine-4-carboxamide (CID 19322950) is N-[(4-chloro-1-methylpyrazol-5-yl)methyl]-1-methylsulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-[(4-chloro-1-methylpyrazol-5-yl)methyl]-1-methylsulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-[(4-chloro-1-methylpyrazol-5-yl)methyl]-1-methylsulfonylpiperidine-4-carboxamide is Cn1ncc(Cl)c1CNC(=O)C1CCN(S(C)(=O)=O)CC1.
What is the InChIKey of N-[(4-chloro-1-methylpyrazol-5-yl)methyl]-1-methylsulfonylpiperidine-4-carboxamide?
The InChIKey is DYFNUTRXICAPGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClN4O3S/c1-16-11(10(13)7-15-16)8-14-12(18)9-3-5-17(6-4-9)21(2,19)20/h7,9H,3-6,8H2,1-2H3,(H,14,18).
What are the key properties of N-[(4-chloro-1-methylpyrazol-5-yl)methyl]-1-methylsulfonylpiperidine-4-carboxamide?
N-[(4-chloro-1-methylpyrazol-5-yl)methyl]-1-methylsulfonylpiperidine-4-carboxamide has a molecular weight of 334.83 g/mol, XLogP of 0.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-1-methylpyrazol-5-yl)methyl]-1-methylsulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 19322950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).