[4-[[4-[[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]methyl]triazol-1-yl]methyl]piperidin-1-yl]-(1H-pyrazol-4-yl)methanone

C19H27N7O — CID 45203321

IUPAC[4-[[4-[[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]methyl]triazol-1-yl]methyl]piperidin-1-yl]-(1H-pyrazol-4-yl)methanone
SMILESO=C(c1cn[nH]c1)N1CCC(Cn2cc(CN3C[C@H]4CC[C@H]3C4)nn2)CC1
InChIInChI=1S/C19H27N7O/c27-19(16-8-20-21-9-16)24-5-3-14(4-6-24)11-26-13-17(22-23-26)12-25-10-15-1-2-18(25)7-15/h8-9,13-15,18H,1-7,10-12H2,(H,20,21)/t15-,18-/m0/s1
InChIKeyUQFLSYNJMKYEPE-YJBOKZPZSA-N
MW369.47 g/mol
LogP1.54
Rot. Bonds5

About [4-[[4-[[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]methyl]triazol-1-yl]methyl]piperidin-1-yl]-(1H-pyrazol-4-yl)methanone

[4-[[4-[[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]methyl]triazol-1-yl]methyl]piperidin-1-yl]-(1H-pyrazol-4-yl)methanone (PubChem CID 45203321) has the molecular formula C19H27N7O and a molecular weight of 369.47 g/mol. Its IUPAC name is [4-[[4-[[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]methyl]triazol-1-yl]methyl]piperidin-1-yl]-(1H-pyrazol-4-yl)methanone.

Molecular Properties

Compound Name[4-[[4-[[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]methyl]triazol-1-yl]methyl]piperidin-1-yl]-(1H-pyrazol-4-yl)methanone
PubChem CID45203321
Molecular FormulaC19H27N7O
Molecular Weight369.47 g/mol
Exact Mass369.23
IUPAC Name[4-[[4-[[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]methyl]triazol-1-yl]methyl]piperidin-1-yl]-(1H-pyrazol-4-yl)methanone
SMILESO=C(c1cn[nH]c1)N1CCC(Cn2cc(CN3C[C@H]4CC[C@H]3C4)nn2)CC1
InChIInChI=1S/C19H27N7O/c27-19(16-8-20-21-9-16)24-5-3-14(4-6-24)11-26-13-17(22-23-26)12-25-10-15-1-2-18(25)7-15/h8-9,13-15,18H,1-7,10-12H2,(H,20,21)/t15-,18-/m0/s1
InChIKeyUQFLSYNJMKYEPE-YJBOKZPZSA-N
XLogP1.54
TPSA82.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [4-[[4-[[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]methyl]triazol-1-yl]methyl]piperidin-1-yl]-(1H-pyrazol-4-yl)methanone with MolForge

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Related Compounds

1H-pyrazol-4-yl-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone
CID 54877453
2-amino-1-[4-[[4-[[(1R,8S)-4-azatricyclo[4.3.1.13,8]undecan-4-yl]methyl]triazol-1-yl]methyl]piperidin-1-yl]ethanone;bis(2,2,2-trifluoroacetic acid)
CID 154887343
[4-(hydroxymethyl)piperidin-1-yl]-(1H-pyrazol-4-yl)methanone
CID 43582926
[4-(methylaminomethyl)piperidin-1-yl]-(1H-pyrazol-4-yl)methanone
CID 63250783
(4-chloropiperidin-1-yl)-(1H-pyrazol-4-yl)methanone
CID 63390634
[3-(2-bromoethyl)pyrrolidin-1-yl]-(1H-pyrazol-4-yl)methanone
CID 114801677
1-[2-(2-azabicyclo[2.2.1]heptan-2-yl)ethyl]triazole-4-carboxylic acid
CID 54980486
azetidin-1-yl(1H-pyrazol-4-yl)methanone
CID 130157927
[4-[[4-(hydroxymethyl)triazol-1-yl]methyl]piperidin-1-yl]-quinoxalin-6-ylmethanone
CID 46997721
[4-(ethylamino)piperidin-1-yl]-(1H-pyrazol-4-yl)methanone
CID 60818050
cycloheptyl-[4-[[4-(hydroxymethyl)triazol-1-yl]methyl]piperidin-1-yl]methanone
CID 46986620
ethyl (1S,6R,7R)-3-(1H-pyrazole-4-carbonyl)-3-azabicyclo[4.1.0]heptane-7-carboxylate
CID 166255778

Frequently Asked Questions

What is the IUPAC name of [4-[[4-[[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]methyl]triazol-1-yl]methyl]piperidin-1-yl]-(1H-pyrazol-4-yl)methanone?
The IUPAC name of [4-[[4-[[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]methyl]triazol-1-yl]methyl]piperidin-1-yl]-(1H-pyrazol-4-yl)methanone (CID 45203321) is [4-[[4-[[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]methyl]triazol-1-yl]methyl]piperidin-1-yl]-(1H-pyrazol-4-yl)methanone.
What is the SMILES notation for [4-[[4-[[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]methyl]triazol-1-yl]methyl]piperidin-1-yl]-(1H-pyrazol-4-yl)methanone?
The canonical SMILES for [4-[[4-[[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]methyl]triazol-1-yl]methyl]piperidin-1-yl]-(1H-pyrazol-4-yl)methanone is O=C(c1cn[nH]c1)N1CCC(Cn2cc(CN3C[C@H]4CC[C@H]3C4)nn2)CC1.
What is the InChIKey of [4-[[4-[[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]methyl]triazol-1-yl]methyl]piperidin-1-yl]-(1H-pyrazol-4-yl)methanone?
The InChIKey is UQFLSYNJMKYEPE-YJBOKZPZSA-N. The full InChI is InChI=1S/C19H27N7O/c27-19(16-8-20-21-9-16)24-5-3-14(4-6-24)11-26-13-17(22-23-26)12-25-10-15-1-2-18(25)7-15/h8-9,13-15,18H,1-7,10-12H2,(H,20,21)/t15-,18-/m0/s1.
What are the key properties of [4-[[4-[[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]methyl]triazol-1-yl]methyl]piperidin-1-yl]-(1H-pyrazol-4-yl)methanone?
[4-[[4-[[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]methyl]triazol-1-yl]methyl]piperidin-1-yl]-(1H-pyrazol-4-yl)methanone has a molecular weight of 369.47 g/mol, XLogP of 1.54, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-[[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]methyl]triazol-1-yl]methyl]piperidin-1-yl]-(1H-pyrazol-4-yl)methanone is sourced from PubChem (CID 45203321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).