tert-butyl (3S)-3-[4-(3-cyano-4-hydroxypyrazolo[1,5-a]pyridin-6-yl)pyrazol-1-yl]piperidine-1-carboxylate

C21H24N6O3 — CID 171848191

IUPACtert-butyl (3S)-3-[4-(3-cyano-4-hydroxypyrazolo[1,5-a]pyridin-6-yl)pyrazol-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](n2cc(-c3cc(O)c4c(C#N)cnn4c3)cn2)C1
InChIInChI=1S/C21H24N6O3/c1-21(2,3)30-20(29)25-6-4-5-17(13-25)26-12-16(10-23-26)14-7-18(28)19-15(8-22)9-24-27(19)11-14/h7,9-12,17,28H,4-6,13H2,1-3H3/t17-/m0/s1
InChIKeyREZRODPDMAVBBM-KRWDZBQOSA-N
MW408.46 g/mol
LogP3.35
Rot. Bonds2

About tert-butyl (3S)-3-[4-(3-cyano-4-hydroxypyrazolo[1,5-a]pyridin-6-yl)pyrazol-1-yl]piperidine-1-carboxylate

tert-butyl (3S)-3-[4-(3-cyano-4-hydroxypyrazolo[1,5-a]pyridin-6-yl)pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 171848191) has the molecular formula C21H24N6O3 and a molecular weight of 408.46 g/mol. Its IUPAC name is tert-butyl (3S)-3-[4-(3-cyano-4-hydroxypyrazolo[1,5-a]pyridin-6-yl)pyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[4-(3-cyano-4-hydroxypyrazolo[1,5-a]pyridin-6-yl)pyrazol-1-yl]piperidine-1-carboxylate
PubChem CID171848191
Molecular FormulaC21H24N6O3
Molecular Weight408.46 g/mol
Exact Mass408.19
IUPAC Nametert-butyl (3S)-3-[4-(3-cyano-4-hydroxypyrazolo[1,5-a]pyridin-6-yl)pyrazol-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](n2cc(-c3cc(O)c4c(C#N)cnn4c3)cn2)C1
InChIInChI=1S/C21H24N6O3/c1-21(2,3)30-20(29)25-6-4-5-17(13-25)26-12-16(10-23-26)14-7-18(28)19-15(8-22)9-24-27(19)11-14/h7,9-12,17,28H,4-6,13H2,1-3H3/t17-/m0/s1
InChIKeyREZRODPDMAVBBM-KRWDZBQOSA-N
XLogP3.35
TPSA108.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

tert-butyl (3S)-3-[4-[3-cyano-4-[(1R)-1-(2,6-dichlorophenyl)ethyl]sulfanylpyrazolo[1,5-a]pyridin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate
CID 171848389
tert-butyl (3S)-3-[4-[4-[(3-chloro-2-pyridinyl)sulfanyl]-3-cyanopyrazolo[1,5-a]pyridin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate
CID 171848340
tert-butyl (3S)-3-[4-[3-cyano-4-(trifluoromethylsulfonyloxy)pyrazolo[1,5-a]pyridin-6-yl]pyrazol-1-yl]pyrrolidine-1-carboxylate
CID 171847795
tert-butyl (3R)-3-[3-[4-(3-cyano-4-hydroxypyrazolo[1,5-a]pyridin-6-yl)-5-methylpyrazol-1-yl]azetidin-1-yl]pyrrolidine-1-carboxylate
CID 164920886
tert-butyl (3S)-3-[4-(4-bromo-3-cyanopyrazolo[1,5-a]pyridin-6-yl)-5-methylpyrazol-1-yl]piperidine-1-carboxylate
CID 171847898
tert-butyl 3-[4-[4-(3-cyano-4-ethoxypyrazolo[1,5-a]pyridin-6-yl)pyrazol-1-yl]piperidine-1-carbonyl]azetidine-1-carboxylate
CID 154941627
4-[(1R)-1-(3-fluoro-2-pyridinyl)ethoxy]-6-[1-[1-(2-hydroxy-2-methylpropanoyl)piperidin-3-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyridine-3-carbonitrile
CID 176650601
tert-butyl (3R)-3-(4-tert-butylpyrazol-1-yl)piperidine-1-carboxylate
CID 170927522
4-(2-cyanophenyl)sulfanyl-6-[1-[(3R)-1-(2-hydroxyacetyl)piperidin-3-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyridine-3-carbonitrile
CID 171848282
tert-butyl (3S)-3-(4-cyanopyrazol-1-yl)pyrrolidine-1-carboxylate
CID 172557595
tert-butyl 4-[5-[3-cyano-6-[1-[1-(2-methoxyethyl)piperidin-4-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]piperazine-1-carboxylate
CID 140882198
tert-butyl 4-[4-(3-cyano-5-methylphenyl)pyrazol-1-yl]piperidine-1-carboxylate
CID 172989944

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[4-(3-cyano-4-hydroxypyrazolo[1,5-a]pyridin-6-yl)pyrazol-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[4-(3-cyano-4-hydroxypyrazolo[1,5-a]pyridin-6-yl)pyrazol-1-yl]piperidine-1-carboxylate (CID 171848191) is tert-butyl (3S)-3-[4-(3-cyano-4-hydroxypyrazolo[1,5-a]pyridin-6-yl)pyrazol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[4-(3-cyano-4-hydroxypyrazolo[1,5-a]pyridin-6-yl)pyrazol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[4-(3-cyano-4-hydroxypyrazolo[1,5-a]pyridin-6-yl)pyrazol-1-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H](n2cc(-c3cc(O)c4c(C#N)cnn4c3)cn2)C1.
What is the InChIKey of tert-butyl (3S)-3-[4-(3-cyano-4-hydroxypyrazolo[1,5-a]pyridin-6-yl)pyrazol-1-yl]piperidine-1-carboxylate?
The InChIKey is REZRODPDMAVBBM-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H24N6O3/c1-21(2,3)30-20(29)25-6-4-5-17(13-25)26-12-16(10-23-26)14-7-18(28)19-15(8-22)9-24-27(19)11-14/h7,9-12,17,28H,4-6,13H2,1-3H3/t17-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[4-(3-cyano-4-hydroxypyrazolo[1,5-a]pyridin-6-yl)pyrazol-1-yl]piperidine-1-carboxylate?
tert-butyl (3S)-3-[4-(3-cyano-4-hydroxypyrazolo[1,5-a]pyridin-6-yl)pyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 408.46 g/mol, XLogP of 3.35, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[4-(3-cyano-4-hydroxypyrazolo[1,5-a]pyridin-6-yl)pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 171848191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).