2-(4-chloropyrazol-1-yl)-1-(1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl)propan-1-one

C16H26ClN5O — CID 56748730

IUPAC2-(4-chloropyrazol-1-yl)-1-(1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl)propan-1-one
SMILESCC(C(=O)N1CCN(C)C2(CCN(C)CC2)C1)n1cc(Cl)cn1
InChIInChI=1S/C16H26ClN5O/c1-13(22-11-14(17)10-18-22)15(23)21-9-8-20(3)16(12-21)4-6-19(2)7-5-16/h10-11,13H,4-9,12H2,1-3H3
InChIKeyYBXLBDNEFJMMNY-UHFFFAOYSA-N
MW339.87 g/mol
LogP1.34
Rot. Bonds2

About 2-(4-chloropyrazol-1-yl)-1-(1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl)propan-1-one

2-(4-chloropyrazol-1-yl)-1-(1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl)propan-1-one (PubChem CID 56748730) has the molecular formula C16H26ClN5O and a molecular weight of 339.87 g/mol. Its IUPAC name is 2-(4-chloropyrazol-1-yl)-1-(1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl)propan-1-one.

Molecular Properties

Compound Name2-(4-chloropyrazol-1-yl)-1-(1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl)propan-1-one
PubChem CID56748730
Molecular FormulaC16H26ClN5O
Molecular Weight339.87 g/mol
Exact Mass339.18
IUPAC Name2-(4-chloropyrazol-1-yl)-1-(1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl)propan-1-one
SMILESCC(C(=O)N1CCN(C)C2(CCN(C)CC2)C1)n1cc(Cl)cn1
InChIInChI=1S/C16H26ClN5O/c1-13(22-11-14(17)10-18-22)15(23)21-9-8-20(3)16(12-21)4-6-19(2)7-5-16/h10-11,13H,4-9,12H2,1-3H3
InChIKeyYBXLBDNEFJMMNY-UHFFFAOYSA-N
XLogP1.34
TPSA44.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.87
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-{1-[2-(4-chloro-1H-pyrazol-1-yl)ethyl]piperidin-3-yl}pyrrolidin-2-one
CID 56865248
8-[2-(4-chloro-1H-pyrazol-1-yl)ethyl]-2-cyclopentyl-2,8-diazaspiro[5.5]undecan-3-one
CID 70740860
1-(2-amino-2-oxoethyl)-N-[2-(4-chloro-1H-pyrazol-1-yl)ethyl]-4-piperidinecarboxamide
CID 70760807
1-(2-{[2-(4-chloro-1H-pyrazol-1-yl)ethyl]amino}-2-oxoethyl)-4-piperidinecarboxamide
CID 72893561
1-(4-Ethylpiperazin-1-yl)-2-[2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]propan-1-one
CID 56802675
(3S)-1-[(4-chloro-1H-pyrazol-1-yl)acetyl]-N,N-dimethylazepan-3-amine
CID 70709104
N-[2-(4-chloro-1H-pyrazol-1-yl)ethyl]-2-(1-isopropyl-4-piperidinyl)acetamide
CID 72845963
1-[2-(4-chloro-1H-pyrazol-1-yl)ethyl]-4-ethylpiperazine-2,3-dione
CID 72850126
(6S)-4-[2-(4-chloropyrazol-1-yl)ethyl]-10-ethyl-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 97148945
(2S)-2-(4-chloropyrazol-1-yl)-N-[2-[ethyl(methyl)amino]-2-methylpropyl]propanamide
CID 125161578
1-[2-(4-chloro-1H-pyrazol-1-yl)propanoyl]-4,4-difluoropiperidine
CID 118792326
(2R)-2-(4-chloropyrazol-1-yl)-1-(4,4-difluoropiperidin-1-yl)propan-1-one
CID 125177044

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloropyrazol-1-yl)-1-(1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl)propan-1-one?
The IUPAC name of 2-(4-chloropyrazol-1-yl)-1-(1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl)propan-1-one (CID 56748730) is 2-(4-chloropyrazol-1-yl)-1-(1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl)propan-1-one.
What is the SMILES notation for 2-(4-chloropyrazol-1-yl)-1-(1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl)propan-1-one?
The canonical SMILES for 2-(4-chloropyrazol-1-yl)-1-(1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl)propan-1-one is CC(C(=O)N1CCN(C)C2(CCN(C)CC2)C1)n1cc(Cl)cn1.
What is the InChIKey of 2-(4-chloropyrazol-1-yl)-1-(1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl)propan-1-one?
The InChIKey is YBXLBDNEFJMMNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26ClN5O/c1-13(22-11-14(17)10-18-22)15(23)21-9-8-20(3)16(12-21)4-6-19(2)7-5-16/h10-11,13H,4-9,12H2,1-3H3.
What are the key properties of 2-(4-chloropyrazol-1-yl)-1-(1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl)propan-1-one?
2-(4-chloropyrazol-1-yl)-1-(1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl)propan-1-one has a molecular weight of 339.87 g/mol, XLogP of 1.34, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloropyrazol-1-yl)-1-(1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl)propan-1-one is sourced from PubChem (CID 56748730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).