tert-butyl 4-[1-(5-chloro-2-pyridinyl)pyrazol-3-yl]piperidine-1-carboxylate

C18H23ClN4O2 — CID 118166904

IUPACtert-butyl 4-[1-(5-chloro-2-pyridinyl)pyrazol-3-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ccn(-c3ccc(Cl)cn3)n2)CC1
InChIInChI=1S/C18H23ClN4O2/c1-18(2,3)25-17(24)22-9-6-13(7-10-22)15-8-11-23(21-15)16-5-4-14(19)12-20-16/h4-5,8,11-13H,6-7,9-10H2,1-3H3
InChIKeyAOWSIZSDJJQYTJ-UHFFFAOYSA-N
MW362.86 g/mol
LogP4.04
Rot. Bonds2

About tert-butyl 4-[1-(5-chloro-2-pyridinyl)pyrazol-3-yl]piperidine-1-carboxylate

tert-butyl 4-[1-(5-chloro-2-pyridinyl)pyrazol-3-yl]piperidine-1-carboxylate (PubChem CID 118166904) has the molecular formula C18H23ClN4O2 and a molecular weight of 362.86 g/mol. Its IUPAC name is tert-butyl 4-[1-(5-chloro-2-pyridinyl)pyrazol-3-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-(5-chloro-2-pyridinyl)pyrazol-3-yl]piperidine-1-carboxylate
PubChem CID118166904
Molecular FormulaC18H23ClN4O2
Molecular Weight362.86 g/mol
Exact Mass362.15
IUPAC Nametert-butyl 4-[1-(5-chloro-2-pyridinyl)pyrazol-3-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ccn(-c3ccc(Cl)cn3)n2)CC1
InChIInChI=1S/C18H23ClN4O2/c1-18(2,3)25-17(24)22-9-6-13(7-10-22)15-8-11-23(21-15)16-5-4-14(19)12-20-16/h4-5,8,11-13H,6-7,9-10H2,1-3H3
InChIKeyAOWSIZSDJJQYTJ-UHFFFAOYSA-N
XLogP4.04
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.86
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-(1-methylpyrazol-3-yl)piperidine-1-carboxylate
CID 122270741
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CID 58851926
tert-butyl 4-(6-chloro-2-pyridinyl)piperidine-1-carboxylate
CID 134611090
tert-butyl 4-(2-chloropyrimidin-4-yl)piperidine-1-carboxylate
CID 46839930
tert-butyl 4-pyridin-2-ylpiperidine-1-carboxylate
CID 11108143
tert-butyl 3-(1-methylpyrazol-3-yl)pyrrolidine-1-carboxylate
CID 148649807
3,3,3-trifluoro-2-hydroxy-2-methyl-1-[4-[1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-3-yl]piperidin-1-yl]propan-1-one
CID 123598507
tert-butyl 4-(5-pyrrolidin-1-yl-2-pyridinyl)piperidine-1-carboxylate
CID 163230393
tert-butyl 4-(5-amino-2-pyridinyl)piperidine-1-carboxylate;oxalic acid
CID 74892502
tert-butyl 4-(6-pyrrolidin-1-yl-2-pyridinyl)piperidine-1-carboxylate
CID 163230097
tert-butyl 4-[1-(7-morpholin-4-yl-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-5-yl)pyrazol-3-yl]piperidine-1-carboxylate
CID 168922087
tert-butyl 4-(2,4-dichlorophenyl)piperidine-1-carboxylate
CID 69189630

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-(5-chloro-2-pyridinyl)pyrazol-3-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-(5-chloro-2-pyridinyl)pyrazol-3-yl]piperidine-1-carboxylate (CID 118166904) is tert-butyl 4-[1-(5-chloro-2-pyridinyl)pyrazol-3-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-(5-chloro-2-pyridinyl)pyrazol-3-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-(5-chloro-2-pyridinyl)pyrazol-3-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2ccn(-c3ccc(Cl)cn3)n2)CC1.
What is the InChIKey of tert-butyl 4-[1-(5-chloro-2-pyridinyl)pyrazol-3-yl]piperidine-1-carboxylate?
The InChIKey is AOWSIZSDJJQYTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN4O2/c1-18(2,3)25-17(24)22-9-6-13(7-10-22)15-8-11-23(21-15)16-5-4-14(19)12-20-16/h4-5,8,11-13H,6-7,9-10H2,1-3H3.
What are the key properties of tert-butyl 4-[1-(5-chloro-2-pyridinyl)pyrazol-3-yl]piperidine-1-carboxylate?
tert-butyl 4-[1-(5-chloro-2-pyridinyl)pyrazol-3-yl]piperidine-1-carboxylate has a molecular weight of 362.86 g/mol, XLogP of 4.04, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-(5-chloro-2-pyridinyl)pyrazol-3-yl]piperidine-1-carboxylate is sourced from PubChem (CID 118166904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).