4-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-1,9-dimethyl-1,4,9-triazaspiro[5.5]undecane

C17H30ClN5 — CID 56740560

IUPAC4-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-1,9-dimethyl-1,4,9-triazaspiro[5.5]undecane
SMILESCCc1nn(C)c(Cl)c1CN1CCN(C)C2(CCN(C)CC2)C1
InChIInChI=1S/C17H30ClN5/c1-5-15-14(16(18)22(4)19-15)12-23-11-10-21(3)17(13-23)6-8-20(2)9-7-17/h5-13H2,1-4H3
InChIKeySDNCPAAORQYVOA-UHFFFAOYSA-N
MW339.92 g/mol
LogP1.85
Rot. Bonds3

About 4-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-1,9-dimethyl-1,4,9-triazaspiro[5.5]undecane

4-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-1,9-dimethyl-1,4,9-triazaspiro[5.5]undecane (PubChem CID 56740560) has the molecular formula C17H30ClN5 and a molecular weight of 339.92 g/mol. Its IUPAC name is 4-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-1,9-dimethyl-1,4,9-triazaspiro[5.5]undecane.

Molecular Properties

Compound Name4-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-1,9-dimethyl-1,4,9-triazaspiro[5.5]undecane
PubChem CID56740560
Molecular FormulaC17H30ClN5
Molecular Weight339.92 g/mol
Exact Mass339.22
IUPAC Name4-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-1,9-dimethyl-1,4,9-triazaspiro[5.5]undecane
SMILESCCc1nn(C)c(Cl)c1CN1CCN(C)C2(CCN(C)CC2)C1
InChIInChI=1S/C17H30ClN5/c1-5-15-14(16(18)22(4)19-15)12-23-11-10-21(3)17(13-23)6-8-20(2)9-7-17/h5-13H2,1-4H3
InChIKeySDNCPAAORQYVOA-UHFFFAOYSA-N
XLogP1.85
TPSA27.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.92
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-1-methyl-9-oxa-1,4-diazaspiro[5.5]undecane
CID 138807805
(5S)-7-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
CID 95872539
[(3S)-1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-3-(2-methoxyethyl)piperidin-3-yl]methanol
CID 97131745
5-chloro-3,4-diethyl-1-methylpyrazole
CID 142045538
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
4-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-1-[(4-methylphenyl)methyl]piperazin-2-one
CID 56915431
1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine
CID 77097247
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
2-[1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]azetidin-3-yl]pyridine
CID 91836527
11-[(2,3-dichloro-4-methylphenyl)methyl]-3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecane
CID 56757492
(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
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

Frequently Asked Questions

What is the IUPAC name of 4-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-1,9-dimethyl-1,4,9-triazaspiro[5.5]undecane?
The IUPAC name of 4-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-1,9-dimethyl-1,4,9-triazaspiro[5.5]undecane (CID 56740560) is 4-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-1,9-dimethyl-1,4,9-triazaspiro[5.5]undecane.
What is the SMILES notation for 4-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-1,9-dimethyl-1,4,9-triazaspiro[5.5]undecane?
The canonical SMILES for 4-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-1,9-dimethyl-1,4,9-triazaspiro[5.5]undecane is CCc1nn(C)c(Cl)c1CN1CCN(C)C2(CCN(C)CC2)C1.
What is the InChIKey of 4-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-1,9-dimethyl-1,4,9-triazaspiro[5.5]undecane?
The InChIKey is SDNCPAAORQYVOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30ClN5/c1-5-15-14(16(18)22(4)19-15)12-23-11-10-21(3)17(13-23)6-8-20(2)9-7-17/h5-13H2,1-4H3.
What are the key properties of 4-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-1,9-dimethyl-1,4,9-triazaspiro[5.5]undecane?
4-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-1,9-dimethyl-1,4,9-triazaspiro[5.5]undecane has a molecular weight of 339.92 g/mol, XLogP of 1.85, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-1,9-dimethyl-1,4,9-triazaspiro[5.5]undecane is sourced from PubChem (CID 56740560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).