tert-butyl 4-[4-(4-cyano-2-methylphenyl)pyrazol-1-yl]piperidine-1-carboxylate

C21H26N4O2 — CID 170855204

IUPACtert-butyl 4-[4-(4-cyano-2-methylphenyl)pyrazol-1-yl]piperidine-1-carboxylate
SMILESCc1cc(C#N)ccc1-c1cnn(C2CCN(C(=O)OC(C)(C)C)CC2)c1
InChIInChI=1S/C21H26N4O2/c1-15-11-16(12-22)5-6-19(15)17-13-23-25(14-17)18-7-9-24(10-8-18)20(26)27-21(2,3)4/h5-6,11,13-14,18H,7-10H2,1-4H3
InChIKeyOHNZWQKMKLZGSV-UHFFFAOYSA-N
MW366.47 g/mol
LogP4.30
Rot. Bonds2

About tert-butyl 4-[4-(4-cyano-2-methylphenyl)pyrazol-1-yl]piperidine-1-carboxylate

tert-butyl 4-[4-(4-cyano-2-methylphenyl)pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 170855204) has the molecular formula C21H26N4O2 and a molecular weight of 366.47 g/mol. Its IUPAC name is tert-butyl 4-[4-(4-cyano-2-methylphenyl)pyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(4-cyano-2-methylphenyl)pyrazol-1-yl]piperidine-1-carboxylate
PubChem CID170855204
Molecular FormulaC21H26N4O2
Molecular Weight366.47 g/mol
Exact Mass366.21
IUPAC Nametert-butyl 4-[4-(4-cyano-2-methylphenyl)pyrazol-1-yl]piperidine-1-carboxylate
SMILESCc1cc(C#N)ccc1-c1cnn(C2CCN(C(=O)OC(C)(C)C)CC2)c1
InChIInChI=1S/C21H26N4O2/c1-15-11-16(12-22)5-6-19(15)17-13-23-25(14-17)18-7-9-24(10-8-18)20(26)27-21(2,3)4/h5-6,11,13-14,18H,7-10H2,1-4H3
InChIKeyOHNZWQKMKLZGSV-UHFFFAOYSA-N
XLogP4.30
TPSA71.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.47
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-[4-(4-cyano-2-methylphenyl)pyrazol-1-yl]piperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 4-[4-(5-cyano-2-fluorophenyl)pyrazol-1-yl]piperidine-1-carboxylate
CID 172915331
tert-butyl 4-[4-(3-cyano-5-methylphenyl)pyrazol-1-yl]piperidine-1-carboxylate
CID 172989944
2-fluoro-5-methyl-4-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]benzoic acid
CID 171906130
4-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]benzoic acid
CID 142325362
tert-butyl 4-[4-(2-methylpyrimidin-5-yl)pyrazol-1-yl]piperidine-1-carboxylate
CID 123325395
2,6-dimethyl-4-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]benzoic acid
CID 172876934
tert-butyl (3S)-3-(4-cyanopyrazol-1-yl)pyrrolidine-1-carboxylate
CID 172557595
tert-butyl 4-[[4-(4-cyano-2-methoxyphenyl)pyrazol-1-yl]methyl]piperidine-1-carboxylate
CID 172914764
tert-butyl 4-[4-[4-formyl-2-(trifluoromethyl)phenyl]pyrazol-1-yl]piperidine-1-carboxylate
CID 172994038
tert-butyl 4-[4-[2-(5-cyanoindol-1-yl)-4-[2-(2,2-dimethylpropanoylamino)ethylamino]pyrimidin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate
CID 178082152
tert-butyl 4-[4-[2-hydroxy-5-(trifluoromethoxy)phenyl]pyrazol-1-yl]piperidine-1-carboxylate
CID 171115707
tert-butyl 4-[4-(6-aminonaphthalen-2-yl)pyrazol-1-yl]piperidine-1-carboxylate
CID 172677769

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(4-cyano-2-methylphenyl)pyrazol-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-(4-cyano-2-methylphenyl)pyrazol-1-yl]piperidine-1-carboxylate (CID 170855204) is tert-butyl 4-[4-(4-cyano-2-methylphenyl)pyrazol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(4-cyano-2-methylphenyl)pyrazol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(4-cyano-2-methylphenyl)pyrazol-1-yl]piperidine-1-carboxylate is Cc1cc(C#N)ccc1-c1cnn(C2CCN(C(=O)OC(C)(C)C)CC2)c1.
What is the InChIKey of tert-butyl 4-[4-(4-cyano-2-methylphenyl)pyrazol-1-yl]piperidine-1-carboxylate?
The InChIKey is OHNZWQKMKLZGSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O2/c1-15-11-16(12-22)5-6-19(15)17-13-23-25(14-17)18-7-9-24(10-8-18)20(26)27-21(2,3)4/h5-6,11,13-14,18H,7-10H2,1-4H3.
What are the key properties of tert-butyl 4-[4-(4-cyano-2-methylphenyl)pyrazol-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-(4-cyano-2-methylphenyl)pyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 366.47 g/mol, XLogP of 4.30, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(4-cyano-2-methylphenyl)pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 170855204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).