tert-butyl 4-[2-(1-methyl-3-pyridin-4-ylpyrazol-5-yl)ethyl]piperidine-1-carboxylate;tert-butyl 4-[2-(1-methyl-5-pyridin-4-ylpyrazol-3-yl)ethyl]piperidine-1-carboxylate

C42H60N8O4 — CID 157391807

IUPACtert-butyl 4-[2-(1-methyl-3-pyridin-4-ylpyrazol-5-yl)ethyl]piperidine-1-carboxylate;tert-butyl 4-[2-(1-methyl-5-pyridin-4-ylpyrazol-3-yl)ethyl]piperidine-1-carboxylate
SMILESCn1nc(-c2ccncc2)cc1CCC1CCN(C(=O)OC(C)(C)C)CC1.Cn1nc(CCC2CCN(C(=O)OC(C)(C)C)CC2)cc1-c1ccncc1
InChIInChI=1S/2C21H30N4O2/c1-21(2,3)27-20(26)25-13-9-16(10-14-25)5-6-18-15-19(23-24(18)4)17-7-11-22-12-8-17;1-21(2,3)27-20(26)25-13-9-16(10-14-25)5-6-18-15-19(24(4)23-18)17-7-11-22-12-8-17/h2*7-8,11-12,15-16H,5-6,9-10,13-14H2,1-4H3
InChIKeyBMCBKXQCUJFHHR-UHFFFAOYSA-N
MW740.99 g/mol
LogP8.12
Rot. Bonds8

About tert-butyl 4-[2-(1-methyl-3-pyridin-4-ylpyrazol-5-yl)ethyl]piperidine-1-carboxylate;tert-butyl 4-[2-(1-methyl-5-pyridin-4-ylpyrazol-3-yl)ethyl]piperidine-1-carboxylate

tert-butyl 4-[2-(1-methyl-3-pyridin-4-ylpyrazol-5-yl)ethyl]piperidine-1-carboxylate;tert-butyl 4-[2-(1-methyl-5-pyridin-4-ylpyrazol-3-yl)ethyl]piperidine-1-carboxylate (PubChem CID 157391807) has the molecular formula C42H60N8O4 and a molecular weight of 740.99 g/mol. Its IUPAC name is tert-butyl 4-[2-(1-methyl-3-pyridin-4-ylpyrazol-5-yl)ethyl]piperidine-1-carboxylate;tert-butyl 4-[2-(1-methyl-5-pyridin-4-ylpyrazol-3-yl)ethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(1-methyl-3-pyridin-4-ylpyrazol-5-yl)ethyl]piperidine-1-carboxylate;tert-butyl 4-[2-(1-methyl-5-pyridin-4-ylpyrazol-3-yl)ethyl]piperidine-1-carboxylate
PubChem CID157391807
Molecular FormulaC42H60N8O4
Molecular Weight740.99 g/mol
Exact Mass740.47
IUPAC Nametert-butyl 4-[2-(1-methyl-3-pyridin-4-ylpyrazol-5-yl)ethyl]piperidine-1-carboxylate;tert-butyl 4-[2-(1-methyl-5-pyridin-4-ylpyrazol-3-yl)ethyl]piperidine-1-carboxylate
SMILESCn1nc(-c2ccncc2)cc1CCC1CCN(C(=O)OC(C)(C)C)CC1.Cn1nc(CCC2CCN(C(=O)OC(C)(C)C)CC2)cc1-c1ccncc1
InChIInChI=1S/2C21H30N4O2/c1-21(2,3)27-20(26)25-13-9-16(10-14-25)5-6-18-15-19(23-24(18)4)17-7-11-22-12-8-17;1-21(2,3)27-20(26)25-13-9-16(10-14-25)5-6-18-15-19(24(4)23-18)17-7-11-22-12-8-17/h2*7-8,11-12,15-16H,5-6,9-10,13-14H2,1-4H3
InChIKeyBMCBKXQCUJFHHR-UHFFFAOYSA-N
XLogP8.12
TPSA120.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.99
LogP ≤ 58.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze tert-butyl 4-[2-(1-methyl-3-pyridin-4-ylpyrazol-5-yl)ethyl]piperidine-1-carboxylate;tert-butyl 4-[2-(1-methyl-5-pyridin-4-ylpyrazol-3-yl)ethyl]piperidine-1-carboxylate with MolForge

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Related Compounds

US10030012, Example 61
CID 78318252
US10030012, Example 73
CID 78318380
US10023570, Example 300
CID 124200008
Tert-butyl 4-[4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-2-pyridinyl]piperidine-1-carboxylate
CID 138974176
Tert-butyl 3-[4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-2-pyridinyl]azetidine-1-carboxylate
CID 154713308
2-[3-(4-Fluorophenyl)-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-4-pyridin-4-ylpyrazol-1-yl]acetic acid
CID 23588835
Tert-butyl 4-[4-[5-[2-(2,5-difluorophenyl)-4-pyridinyl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate
CID 66653031
tert-butyl N-[3-[4-[5-[2-(2,5-difluorophenyl)-4-pyridinyl]-3-pyridinyl]pyrazol-1-yl]pentyl]-N-methylcarbamate
CID 68048213
Tert-butyl 4-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-4-pyridin-2-ylpiperidine-1-carboxylate
CID 68206824
t-Butyl 3-{5-[1-[(dimethylamino)sulfonyl]-3-(6-methylpyridin-2-yl)-1H-pyrazol-4-yl]-2-fluorophenyl}-1H-pyrrol-1-carboxylate
CID 69350525
Tert-butyl 2-[4-[5-(2-fluorophenyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrazol-1-yl]phenyl]pyrrole-1-carboxylate
CID 69361303
Tert-butyl 4-[5-(4-fluorophenyl)-1-methylpyrazol-3-yl]-4-pyridin-2-ylpiperidine-1-carboxylate
CID 71237908

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(1-methyl-3-pyridin-4-ylpyrazol-5-yl)ethyl]piperidine-1-carboxylate;tert-butyl 4-[2-(1-methyl-5-pyridin-4-ylpyrazol-3-yl)ethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(1-methyl-3-pyridin-4-ylpyrazol-5-yl)ethyl]piperidine-1-carboxylate;tert-butyl 4-[2-(1-methyl-5-pyridin-4-ylpyrazol-3-yl)ethyl]piperidine-1-carboxylate (CID 157391807) is tert-butyl 4-[2-(1-methyl-3-pyridin-4-ylpyrazol-5-yl)ethyl]piperidine-1-carboxylate;tert-butyl 4-[2-(1-methyl-5-pyridin-4-ylpyrazol-3-yl)ethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(1-methyl-3-pyridin-4-ylpyrazol-5-yl)ethyl]piperidine-1-carboxylate;tert-butyl 4-[2-(1-methyl-5-pyridin-4-ylpyrazol-3-yl)ethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(1-methyl-3-pyridin-4-ylpyrazol-5-yl)ethyl]piperidine-1-carboxylate;tert-butyl 4-[2-(1-methyl-5-pyridin-4-ylpyrazol-3-yl)ethyl]piperidine-1-carboxylate is Cn1nc(-c2ccncc2)cc1CCC1CCN(C(=O)OC(C)(C)C)CC1.Cn1nc(CCC2CCN(C(=O)OC(C)(C)C)CC2)cc1-c1ccncc1.
What is the InChIKey of tert-butyl 4-[2-(1-methyl-3-pyridin-4-ylpyrazol-5-yl)ethyl]piperidine-1-carboxylate;tert-butyl 4-[2-(1-methyl-5-pyridin-4-ylpyrazol-3-yl)ethyl]piperidine-1-carboxylate?
The InChIKey is BMCBKXQCUJFHHR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H30N4O2/c1-21(2,3)27-20(26)25-13-9-16(10-14-25)5-6-18-15-19(23-24(18)4)17-7-11-22-12-8-17;1-21(2,3)27-20(26)25-13-9-16(10-14-25)5-6-18-15-19(24(4)23-18)17-7-11-22-12-8-17/h2*7-8,11-12,15-16H,5-6,9-10,13-14H2,1-4H3.
What are the key properties of tert-butyl 4-[2-(1-methyl-3-pyridin-4-ylpyrazol-5-yl)ethyl]piperidine-1-carboxylate;tert-butyl 4-[2-(1-methyl-5-pyridin-4-ylpyrazol-3-yl)ethyl]piperidine-1-carboxylate?
tert-butyl 4-[2-(1-methyl-3-pyridin-4-ylpyrazol-5-yl)ethyl]piperidine-1-carboxylate;tert-butyl 4-[2-(1-methyl-5-pyridin-4-ylpyrazol-3-yl)ethyl]piperidine-1-carboxylate has a molecular weight of 740.99 g/mol, XLogP of 8.12, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(1-methyl-3-pyridin-4-ylpyrazol-5-yl)ethyl]piperidine-1-carboxylate;tert-butyl 4-[2-(1-methyl-5-pyridin-4-ylpyrazol-3-yl)ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 157391807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).