N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-1-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperidine-3-carboxamide

C18H27ClN6O3S — CID 17023494

IUPACN-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-1-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperidine-3-carboxamide
SMILESCCn1cc(S(=O)(=O)N2CCCC(C(=O)NCc3c(Cl)cnn3CC)C2)c(C)n1
InChIInChI=1S/C18H27ClN6O3S/c1-4-23-12-17(13(3)22-23)29(27,28)24-8-6-7-14(11-24)18(26)20-10-16-15(19)9-21-25(16)5-2/h9,12,14H,4-8,10-11H2,1-3H3,(H,20,26)
InChIKeyAPSZIBPOHQJUQS-UHFFFAOYSA-N
MW442.97 g/mol
LogP1.80
Rot. Bonds7

About N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-1-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperidine-3-carboxamide

N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-1-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperidine-3-carboxamide (PubChem CID 17023494) has the molecular formula C18H27ClN6O3S and a molecular weight of 442.97 g/mol. Its IUPAC name is N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-1-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound NameN-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-1-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperidine-3-carboxamide
PubChem CID17023494
Molecular FormulaC18H27ClN6O3S
Molecular Weight442.97 g/mol
Exact Mass442.16
IUPAC NameN-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-1-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperidine-3-carboxamide
SMILESCCn1cc(S(=O)(=O)N2CCCC(C(=O)NCc3c(Cl)cnn3CC)C2)c(C)n1
InChIInChI=1S/C18H27ClN6O3S/c1-4-23-12-17(13(3)22-23)29(27,28)24-8-6-7-14(11-24)18(26)20-10-16-15(19)9-21-25(16)5-2/h9,12,14H,4-8,10-11H2,1-3H3,(H,20,26)
InChIKeyAPSZIBPOHQJUQS-UHFFFAOYSA-N
XLogP1.80
TPSA102.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.97
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-(1-ethyl-3-methylpyrazol-4-yl)sulfonyl-N-[(1-ethylpyrazol-3-yl)methyl]piperidine-3-carboxamide
CID 17022331
N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-1-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperidine-3-carboxamide
CID 17023425
(3S)-1-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperidine-3-carbohydrazide
CID 7026078
(3S)-N-[(1S)-1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]-1-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperidine-3-carboxamide
CID 27527792
N-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]-1-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperidine-3-carboxamide
CID 4776817
N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]cyclohexanecarboxamide
CID 19296920
cyclobutyl-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]methanone
CID 138386749
(3R)-1-(1-ethyl-3-methylpyrazol-4-yl)sulfonyl-N-[1-methyl-3-(methylcarbamoyl)pyrazol-4-yl]piperidine-3-carboxamide
CID 40822913
[1-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperidin-3-yl]-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
CID 19583677
N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-1-(1,5-dimethylpyrazol-4-yl)sulfonyl-N-methylpiperidine-3-carboxamide
CID 17025161
[1-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperidin-3-yl]-[4-(furan-2-carbonyl)piperazin-1-yl]methanone
CID 19583408
(3R)-1-(1,3-dimethylpyrazol-4-yl)sulfonyl-N-[(3-methyloxetan-3-yl)methyl]piperidine-3-carboxamide
CID 92626936

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-1-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperidine-3-carboxamide?
The IUPAC name of N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-1-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperidine-3-carboxamide (CID 17023494) is N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-1-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperidine-3-carboxamide.
What is the SMILES notation for N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-1-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperidine-3-carboxamide?
The canonical SMILES for N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-1-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperidine-3-carboxamide is CCn1cc(S(=O)(=O)N2CCCC(C(=O)NCc3c(Cl)cnn3CC)C2)c(C)n1.
What is the InChIKey of N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-1-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperidine-3-carboxamide?
The InChIKey is APSZIBPOHQJUQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27ClN6O3S/c1-4-23-12-17(13(3)22-23)29(27,28)24-8-6-7-14(11-24)18(26)20-10-16-15(19)9-21-25(16)5-2/h9,12,14H,4-8,10-11H2,1-3H3,(H,20,26).
What are the key properties of N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-1-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperidine-3-carboxamide?
N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-1-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperidine-3-carboxamide has a molecular weight of 442.97 g/mol, XLogP of 1.80, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-1-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 17023494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).