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

C18H27ClN6O3S — CID 17023460

IUPACN-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-1-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperidine-3-carboxamide
SMILESCCn1cc(S(=O)(=O)N2CCCC(C(=O)NCc3nn(CC)cc3Cl)C2)c(C)n1
InChIInChI=1S/C18H27ClN6O3S/c1-4-23-11-15(19)16(22-23)9-20-18(26)14-7-6-8-25(10-14)29(27,28)17-12-24(5-2)21-13(17)3/h11-12,14H,4-10H2,1-3H3,(H,20,26)
InChIKeyMHSPMOGDBDZPJS-UHFFFAOYSA-N
MW442.97 g/mol
LogP1.80
Rot. Bonds7

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

N-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-1-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperidine-3-carboxamide (PubChem CID 17023460) has the molecular formula C18H27ClN6O3S and a molecular weight of 442.97 g/mol. Its IUPAC name is N-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-1-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound NameN-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-1-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperidine-3-carboxamide
PubChem CID17023460
Molecular FormulaC18H27ClN6O3S
Molecular Weight442.97 g/mol
Exact Mass442.16
IUPAC NameN-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-1-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperidine-3-carboxamide
SMILESCCn1cc(S(=O)(=O)N2CCCC(C(=O)NCc3nn(CC)cc3Cl)C2)c(C)n1
InChIInChI=1S/C18H27ClN6O3S/c1-4-23-11-15(19)16(22-23)9-20-18(26)14-7-6-8-25(10-14)29(27,28)17-12-24(5-2)21-13(17)3/h11-12,14H,4-10H2,1-3H3,(H,20,26)
InChIKeyMHSPMOGDBDZPJS-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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Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-1-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperidine-3-carboxamide?
The IUPAC name of N-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-1-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperidine-3-carboxamide (CID 17023460) is N-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-1-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperidine-3-carboxamide.
What is the SMILES notation for N-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-1-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperidine-3-carboxamide?
The canonical SMILES for N-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-1-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperidine-3-carboxamide is CCn1cc(S(=O)(=O)N2CCCC(C(=O)NCc3nn(CC)cc3Cl)C2)c(C)n1.
What is the InChIKey of N-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-1-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperidine-3-carboxamide?
The InChIKey is MHSPMOGDBDZPJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27ClN6O3S/c1-4-23-11-15(19)16(22-23)9-20-18(26)14-7-6-8-25(10-14)29(27,28)17-12-24(5-2)21-13(17)3/h11-12,14H,4-10H2,1-3H3,(H,20,26).
What are the key properties of N-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-1-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperidine-3-carboxamide?
N-[(4-chloro-1-ethylpyrazol-3-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-3-yl)methyl]-1-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 17023460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).