tert-butyl 4-(5-amino-1-benzhydrylpyrazol-3-yl)piperidine-1-carboxylate

C26H32N4O2 — CID 118267766

IUPACtert-butyl 4-(5-amino-1-benzhydrylpyrazol-3-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cc(N)n(C(c3ccccc3)c3ccccc3)n2)CC1
InChIInChI=1S/C26H32N4O2/c1-26(2,3)32-25(31)29-16-14-19(15-17-29)22-18-23(27)30(28-22)24(20-10-6-4-7-11-20)21-12-8-5-9-13-21/h4-13,18-19,24H,14-17,27H2,1-3H3
InChIKeyRIUKDNIUQTVXHS-UHFFFAOYSA-N
MW432.57 g/mol
LogP5.22
Rot. Bonds4

About tert-butyl 4-(5-amino-1-benzhydrylpyrazol-3-yl)piperidine-1-carboxylate

tert-butyl 4-(5-amino-1-benzhydrylpyrazol-3-yl)piperidine-1-carboxylate (PubChem CID 118267766) has the molecular formula C26H32N4O2 and a molecular weight of 432.57 g/mol. Its IUPAC name is tert-butyl 4-(5-amino-1-benzhydrylpyrazol-3-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(5-amino-1-benzhydrylpyrazol-3-yl)piperidine-1-carboxylate
PubChem CID118267766
Molecular FormulaC26H32N4O2
Molecular Weight432.57 g/mol
Exact Mass432.25
IUPAC Nametert-butyl 4-(5-amino-1-benzhydrylpyrazol-3-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cc(N)n(C(c3ccccc3)c3ccccc3)n2)CC1
InChIInChI=1S/C26H32N4O2/c1-26(2,3)32-25(31)29-16-14-19(15-17-29)22-18-23(27)30(28-22)24(20-10-6-4-7-11-20)21-12-8-5-9-13-21/h4-13,18-19,24H,14-17,27H2,1-3H3
InChIKeyRIUKDNIUQTVXHS-UHFFFAOYSA-N
XLogP5.22
TPSA73.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.57
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-pyridin-2-ylpiperidine-1-carboxylate
CID 11108143
tert-butyl 4-(5-amino-2-pyridinyl)piperidine-1-carboxylate;oxalic acid
CID 74892502
tert-butyl 4-[hydroxy(phenyl)methyl]piperidine-1-carboxylate
CID 11818626
tert-butyl 5-amino-3-cyclopropylpyrazole-1-carboxylate
CID 11356513
tert-butyl 4-imidazo[1,2-a]pyridin-2-ylpiperidine-1-carboxylate
CID 168797696
tert-butyl 4-(1-methylpyrazol-3-yl)piperidine-1-carboxylate
CID 122270741
tert-butyl 4-[5-(chloromethoxycarbonyl)-1-methylpyrazol-3-yl]piperidine-1-carboxylate
CID 165440433
tert-butyl 4-[(2S)-2-amino-2-phenylethyl]piperidine-1-carboxylate
CID 124671052
tert-butyl 5-amino-3-cyclopentylpyrazole-1-carboxylate
CID 18423587
tert-butyl 4-(6-chloro-2-pyridinyl)piperidine-1-carboxylate
CID 134611090
tert-butyl 4-(2-amino-5-methylphenyl)piperidine-1-carboxylate
CID 172675049
tert-butyl 4-[(4S,5R)-1-benzhydryl-5-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-3-yl]piperidine-1-carboxylate
CID 137082626

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(5-amino-1-benzhydrylpyrazol-3-yl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(5-amino-1-benzhydrylpyrazol-3-yl)piperidine-1-carboxylate (CID 118267766) is tert-butyl 4-(5-amino-1-benzhydrylpyrazol-3-yl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(5-amino-1-benzhydrylpyrazol-3-yl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(5-amino-1-benzhydrylpyrazol-3-yl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2cc(N)n(C(c3ccccc3)c3ccccc3)n2)CC1.
What is the InChIKey of tert-butyl 4-(5-amino-1-benzhydrylpyrazol-3-yl)piperidine-1-carboxylate?
The InChIKey is RIUKDNIUQTVXHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O2/c1-26(2,3)32-25(31)29-16-14-19(15-17-29)22-18-23(27)30(28-22)24(20-10-6-4-7-11-20)21-12-8-5-9-13-21/h4-13,18-19,24H,14-17,27H2,1-3H3.
What are the key properties of tert-butyl 4-(5-amino-1-benzhydrylpyrazol-3-yl)piperidine-1-carboxylate?
tert-butyl 4-(5-amino-1-benzhydrylpyrazol-3-yl)piperidine-1-carboxylate has a molecular weight of 432.57 g/mol, XLogP of 5.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(5-amino-1-benzhydrylpyrazol-3-yl)piperidine-1-carboxylate is sourced from PubChem (CID 118267766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).