N-[2-(4-bromopyrazol-1-yl)ethyl]-1-methylsulfonylpiperidine-4-carboxamide

C12H19BrN4O3S — CID 19282978

IUPACN-[2-(4-bromopyrazol-1-yl)ethyl]-1-methylsulfonylpiperidine-4-carboxamide
SMILESCS(=O)(=O)N1CCC(C(=O)NCCn2cc(Br)cn2)CC1
InChIInChI=1S/C12H19BrN4O3S/c1-21(19,20)17-5-2-10(3-6-17)12(18)14-4-7-16-9-11(13)8-15-16/h8-10H,2-7H2,1H3,(H,14,18)
InChIKeyOLAQNLDHZUTREQ-UHFFFAOYSA-N
MW379.28 g/mol
LogP0.43
Rot. Bonds5

About N-[2-(4-bromopyrazol-1-yl)ethyl]-1-methylsulfonylpiperidine-4-carboxamide

N-[2-(4-bromopyrazol-1-yl)ethyl]-1-methylsulfonylpiperidine-4-carboxamide (PubChem CID 19282978) has the molecular formula C12H19BrN4O3S and a molecular weight of 379.28 g/mol. Its IUPAC name is N-[2-(4-bromopyrazol-1-yl)ethyl]-1-methylsulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[2-(4-bromopyrazol-1-yl)ethyl]-1-methylsulfonylpiperidine-4-carboxamide
PubChem CID19282978
Molecular FormulaC12H19BrN4O3S
Molecular Weight379.28 g/mol
Exact Mass378.04
IUPAC NameN-[2-(4-bromopyrazol-1-yl)ethyl]-1-methylsulfonylpiperidine-4-carboxamide
SMILESCS(=O)(=O)N1CCC(C(=O)NCCn2cc(Br)cn2)CC1
InChIInChI=1S/C12H19BrN4O3S/c1-21(19,20)17-5-2-10(3-6-17)12(18)14-4-7-16-9-11(13)8-15-16/h8-10H,2-7H2,1H3,(H,14,18)
InChIKeyOLAQNLDHZUTREQ-UHFFFAOYSA-N
XLogP0.43
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.28
LogP ≤ 50.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-bromopyrazol-1-yl)ethyl]-1-methylsulfonylpiperidine-4-carboxamide?
The IUPAC name of N-[2-(4-bromopyrazol-1-yl)ethyl]-1-methylsulfonylpiperidine-4-carboxamide (CID 19282978) is N-[2-(4-bromopyrazol-1-yl)ethyl]-1-methylsulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-[2-(4-bromopyrazol-1-yl)ethyl]-1-methylsulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-[2-(4-bromopyrazol-1-yl)ethyl]-1-methylsulfonylpiperidine-4-carboxamide is CS(=O)(=O)N1CCC(C(=O)NCCn2cc(Br)cn2)CC1.
What is the InChIKey of N-[2-(4-bromopyrazol-1-yl)ethyl]-1-methylsulfonylpiperidine-4-carboxamide?
The InChIKey is OLAQNLDHZUTREQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrN4O3S/c1-21(19,20)17-5-2-10(3-6-17)12(18)14-4-7-16-9-11(13)8-15-16/h8-10H,2-7H2,1H3,(H,14,18).
What are the key properties of N-[2-(4-bromopyrazol-1-yl)ethyl]-1-methylsulfonylpiperidine-4-carboxamide?
N-[2-(4-bromopyrazol-1-yl)ethyl]-1-methylsulfonylpiperidine-4-carboxamide has a molecular weight of 379.28 g/mol, XLogP of 0.43, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-bromopyrazol-1-yl)ethyl]-1-methylsulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 19282978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).