5-[1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]piperidin-4-yl]-4-ethyl-2-methyl-1,2,4-triazol-3-one

C17H27ClN6O — CID 56720275

IUPAC5-[1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]piperidin-4-yl]-4-ethyl-2-methyl-1,2,4-triazol-3-one
SMILESCCc1nn(C)c(Cl)c1CN1CCC(c2nn(C)c(=O)n2CC)CC1
InChIInChI=1S/C17H27ClN6O/c1-5-14-13(15(18)21(3)19-14)11-23-9-7-12(8-10-23)16-20-22(4)17(25)24(16)6-2/h12H,5-11H2,1-4H3
InChIKeySMYORLAIGODPED-UHFFFAOYSA-N
MW366.90 g/mol
LogP1.93
Rot. Bonds5

About 5-[1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]piperidin-4-yl]-4-ethyl-2-methyl-1,2,4-triazol-3-one

5-[1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]piperidin-4-yl]-4-ethyl-2-methyl-1,2,4-triazol-3-one (PubChem CID 56720275) has the molecular formula C17H27ClN6O and a molecular weight of 366.90 g/mol. Its IUPAC name is 5-[1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]piperidin-4-yl]-4-ethyl-2-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-[1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]piperidin-4-yl]-4-ethyl-2-methyl-1,2,4-triazol-3-one
PubChem CID56720275
Molecular FormulaC17H27ClN6O
Molecular Weight366.90 g/mol
Exact Mass366.19
IUPAC Name5-[1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]piperidin-4-yl]-4-ethyl-2-methyl-1,2,4-triazol-3-one
SMILESCCc1nn(C)c(Cl)c1CN1CCC(c2nn(C)c(=O)n2CC)CC1
InChIInChI=1S/C17H27ClN6O/c1-5-14-13(15(18)21(3)19-14)11-23-9-7-12(8-10-23)16-20-22(4)17(25)24(16)6-2/h12H,5-11H2,1-4H3
InChIKeySMYORLAIGODPED-UHFFFAOYSA-N
XLogP1.93
TPSA60.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.90
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(3S,4S)-1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-4-(hydroxymethyl)piperidin-3-ol
CID 133125735
(9aS)-2-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 56752186
(3R,4S)-1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-4-hydroxypiperidine-3-carboxylic acid;formic acid
CID 166599010
8-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
CID 72905495
4-[(3R)-1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]piperidin-3-yl]-2-methyl-1H-pyrimidin-6-one
CID 136706500
(2R)-4-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-2-(4-ethyl-1,2,4-triazol-3-yl)morpholine
CID 129332069
(1R,5S)-3-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133137605
4-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-1,9-dimethyl-1,4,9-triazaspiro[5.5]undecane
CID 56740560
5-chloro-3,4-diethyl-1-methylpyrazole
CID 142045538
N-[[1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]pyrrolidin-3-yl]methyl]cyclobutanecarboxamide
CID 56752519
2-[1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]azetidin-3-yl]pyridine
CID 91836527
8-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-3-(3-methylbutyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 70707995

Frequently Asked Questions

What is the IUPAC name of 5-[1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]piperidin-4-yl]-4-ethyl-2-methyl-1,2,4-triazol-3-one?
The IUPAC name of 5-[1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]piperidin-4-yl]-4-ethyl-2-methyl-1,2,4-triazol-3-one (CID 56720275) is 5-[1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]piperidin-4-yl]-4-ethyl-2-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 5-[1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]piperidin-4-yl]-4-ethyl-2-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 5-[1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]piperidin-4-yl]-4-ethyl-2-methyl-1,2,4-triazol-3-one is CCc1nn(C)c(Cl)c1CN1CCC(c2nn(C)c(=O)n2CC)CC1.
What is the InChIKey of 5-[1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]piperidin-4-yl]-4-ethyl-2-methyl-1,2,4-triazol-3-one?
The InChIKey is SMYORLAIGODPED-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27ClN6O/c1-5-14-13(15(18)21(3)19-14)11-23-9-7-12(8-10-23)16-20-22(4)17(25)24(16)6-2/h12H,5-11H2,1-4H3.
What are the key properties of 5-[1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]piperidin-4-yl]-4-ethyl-2-methyl-1,2,4-triazol-3-one?
5-[1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]piperidin-4-yl]-4-ethyl-2-methyl-1,2,4-triazol-3-one has a molecular weight of 366.90 g/mol, XLogP of 1.93, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]piperidin-4-yl]-4-ethyl-2-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 56720275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).