tert-butyl (3R)-3-[4-[4-(piperidin-1-ylmethyl)phenyl]-1H-pyrazol-5-yl]piperidine-1-carboxylate

C25H36N4O2 — CID 125002381

IUPACtert-butyl (3R)-3-[4-[4-(piperidin-1-ylmethyl)phenyl]-1H-pyrazol-5-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H](c2[nH]ncc2-c2ccc(CN3CCCCC3)cc2)C1
InChIInChI=1S/C25H36N4O2/c1-25(2,3)31-24(30)29-15-7-8-21(18-29)23-22(16-26-27-23)20-11-9-19(10-12-20)17-28-13-5-4-6-14-28/h9-12,16,21H,4-8,13-15,17-18H2,1-3H3,(H,26,27)/t21-/m1/s1
InChIKeySJYCAEIBBFHZTE-OAQYLSRUSA-N
MW424.59 g/mol
LogP5.18
Rot. Bonds4

About tert-butyl (3R)-3-[4-[4-(piperidin-1-ylmethyl)phenyl]-1H-pyrazol-5-yl]piperidine-1-carboxylate

tert-butyl (3R)-3-[4-[4-(piperidin-1-ylmethyl)phenyl]-1H-pyrazol-5-yl]piperidine-1-carboxylate (PubChem CID 125002381) has the molecular formula C25H36N4O2 and a molecular weight of 424.59 g/mol. Its IUPAC name is tert-butyl (3R)-3-[4-[4-(piperidin-1-ylmethyl)phenyl]-1H-pyrazol-5-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[4-[4-(piperidin-1-ylmethyl)phenyl]-1H-pyrazol-5-yl]piperidine-1-carboxylate
PubChem CID125002381
Molecular FormulaC25H36N4O2
Molecular Weight424.59 g/mol
Exact Mass424.28
IUPAC Nametert-butyl (3R)-3-[4-[4-(piperidin-1-ylmethyl)phenyl]-1H-pyrazol-5-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H](c2[nH]ncc2-c2ccc(CN3CCCCC3)cc2)C1
InChIInChI=1S/C25H36N4O2/c1-25(2,3)31-24(30)29-15-7-8-21(18-29)23-22(16-26-27-23)20-11-9-19(10-12-20)17-28-13-5-4-6-14-28/h9-12,16,21H,4-8,13-15,17-18H2,1-3H3,(H,26,27)/t21-/m1/s1
InChIKeySJYCAEIBBFHZTE-OAQYLSRUSA-N
XLogP5.18
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.59
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl (3R)-3-[4-[4-(piperidin-1-ylmethyl)phenyl]-1H-pyrazol-5-yl]piperidine-1-carboxylate with MolForge

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Related Compounds

2-hydroxy-2-methyl-1-[3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]propan-1-one
CID 56746262
2-amino-2-methyl-1-[(3S)-3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]propan-1-one
CID 95196951
(3R)-3-[4-(4-chlorophenyl)-1H-pyrazol-5-yl]-1-[(3,4-dimethoxyphenyl)methyl]piperidine
CID 26350738
5-[[(3R)-3-[4-(4-chlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]methyl]-2-methoxyphenol
CID 42276354
tert-butyl 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[3-(piperidin-1-ylmethyl)phenyl]pyrazol-3-yl]piperidine-1-carboxylate
CID 110089858
2-amino-2-methyl-1-[3-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one
CID 56744023
(3S)-3-[4-(3,4-difluorophenyl)-1H-pyrazol-5-yl]-1-[(4-methylphenyl)methyl]piperidine
CID 42479334
4-[[4-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]benzoic acid
CID 56741084
3-(4-chlorophenyl)-1-[3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]propan-1-one
CID 110268799
tert-butyl (3S)-3-(2H-triazol-4-yl)azepane-1-carboxylate
CID 155904354
tert-butyl 3-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methylcarbamoyl]piperidine-1-carboxylate
CID 56552152
4-[5-[(3S)-1-(2-phenylmethoxyethyl)piperidin-3-yl]-1H-pyrazol-4-yl]benzoic acid
CID 95821039

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[4-[4-(piperidin-1-ylmethyl)phenyl]-1H-pyrazol-5-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[4-[4-(piperidin-1-ylmethyl)phenyl]-1H-pyrazol-5-yl]piperidine-1-carboxylate (CID 125002381) is tert-butyl (3R)-3-[4-[4-(piperidin-1-ylmethyl)phenyl]-1H-pyrazol-5-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[4-[4-(piperidin-1-ylmethyl)phenyl]-1H-pyrazol-5-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[4-[4-(piperidin-1-ylmethyl)phenyl]-1H-pyrazol-5-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@@H](c2[nH]ncc2-c2ccc(CN3CCCCC3)cc2)C1.
What is the InChIKey of tert-butyl (3R)-3-[4-[4-(piperidin-1-ylmethyl)phenyl]-1H-pyrazol-5-yl]piperidine-1-carboxylate?
The InChIKey is SJYCAEIBBFHZTE-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H36N4O2/c1-25(2,3)31-24(30)29-15-7-8-21(18-29)23-22(16-26-27-23)20-11-9-19(10-12-20)17-28-13-5-4-6-14-28/h9-12,16,21H,4-8,13-15,17-18H2,1-3H3,(H,26,27)/t21-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[4-[4-(piperidin-1-ylmethyl)phenyl]-1H-pyrazol-5-yl]piperidine-1-carboxylate?
tert-butyl (3R)-3-[4-[4-(piperidin-1-ylmethyl)phenyl]-1H-pyrazol-5-yl]piperidine-1-carboxylate has a molecular weight of 424.59 g/mol, XLogP of 5.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[4-[4-(piperidin-1-ylmethyl)phenyl]-1H-pyrazol-5-yl]piperidine-1-carboxylate is sourced from PubChem (CID 125002381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).