tert-butyl 4-[3-amino-4-(3,4-dimethoxyphenyl)-1H-pyrazol-5-yl]piperidine-1-carboxylate

C21H30N4O4 — CID 66889503

IUPACtert-butyl 4-[3-amino-4-(3,4-dimethoxyphenyl)-1H-pyrazol-5-yl]piperidine-1-carboxylate
SMILESCOc1ccc(-c2c(N)n[nH]c2C2CCN(C(=O)OC(C)(C)C)CC2)cc1OC
InChIInChI=1S/C21H30N4O4/c1-21(2,3)29-20(26)25-10-8-13(9-11-25)18-17(19(22)24-23-18)14-6-7-15(27-4)16(12-14)28-5/h6-7,12-13H,8-11H2,1-5H3,(H3,22,23,24)
InChIKeyKPKQTXGLKUWLAI-UHFFFAOYSA-N
MW402.50 g/mol
LogP3.79
Rot. Bonds4

About tert-butyl 4-[3-amino-4-(3,4-dimethoxyphenyl)-1H-pyrazol-5-yl]piperidine-1-carboxylate

tert-butyl 4-[3-amino-4-(3,4-dimethoxyphenyl)-1H-pyrazol-5-yl]piperidine-1-carboxylate (PubChem CID 66889503) has the molecular formula C21H30N4O4 and a molecular weight of 402.50 g/mol. Its IUPAC name is tert-butyl 4-[3-amino-4-(3,4-dimethoxyphenyl)-1H-pyrazol-5-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-amino-4-(3,4-dimethoxyphenyl)-1H-pyrazol-5-yl]piperidine-1-carboxylate
PubChem CID66889503
Molecular FormulaC21H30N4O4
Molecular Weight402.50 g/mol
Exact Mass402.23
IUPAC Nametert-butyl 4-[3-amino-4-(3,4-dimethoxyphenyl)-1H-pyrazol-5-yl]piperidine-1-carboxylate
SMILESCOc1ccc(-c2c(N)n[nH]c2C2CCN(C(=O)OC(C)(C)C)CC2)cc1OC
InChIInChI=1S/C21H30N4O4/c1-21(2,3)29-20(26)25-10-8-13(9-11-25)18-17(19(22)24-23-18)14-6-7-15(27-4)16(12-14)28-5/h6-7,12-13H,8-11H2,1-5H3,(H3,22,23,24)
InChIKeyKPKQTXGLKUWLAI-UHFFFAOYSA-N
XLogP3.79
TPSA102.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[3-amino-4-(3,4-dimethoxyphenyl)-1H-pyrazol-5-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-[2-(3,4-dimethoxyphenyl)-8-methylimidazo[1,2-a]pyridin-6-yl]piperidine-1-carboxylate
CID 162735592
tert-butyl 4-(5-methyl-2H-indazol-3-yl)piperidine-1-carboxylate
CID 167016405
tert-butyl 4-[3-amino-6-(1H-pyrazol-5-yl)pyridazin-4-yl]piperidine-1-carboxylate
CID 155390752
tert-butyl 4-[3-(2,2-difluoroethyl)-2-(3,4-dimethoxyphenyl)-1H-indol-5-yl]piperidine-1-carboxylate
CID 134230568
tert-butyl 4-(5,6-diamino-3-pyridinyl)piperidine-1-carboxylate;ethane
CID 144686665
tert-butyl 4-(3-amino-6-chloro-2-pyridinyl)piperidine-1-carboxylate
CID 170307138
tert-butyl 4-[3-(4-chlorophenyl)-4-(2-methylsulfonylpyrimidin-4-yl)-1H-pyrazol-5-yl]piperidine-1-carboxylate
CID 158574740
tert-butyl 4-(4-amino-2-fluoro-6-methoxyphenyl)piperidine-1-carboxylate
CID 166168193
tert-butyl 4-(5-formyl-2-methoxyphenyl)piperidine-1-carboxylate
CID 167311933
tert-butyl 3-(4-amino-8,9-dimethoxybenzo[c][2,7]naphthyridin-2-yl)pyrrolidine-1-carboxylate
CID 69171278
tert-butyl 4-(1H-pyrazolo[4,3-c]pyridin-6-yl)piperidine-1-carboxylate
CID 168797532
tert-butyl (3R,4R)-3-amino-4-(3,4-dimethoxyphenyl)piperidine-1-carboxylate
CID 95566662

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-amino-4-(3,4-dimethoxyphenyl)-1H-pyrazol-5-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-amino-4-(3,4-dimethoxyphenyl)-1H-pyrazol-5-yl]piperidine-1-carboxylate (CID 66889503) is tert-butyl 4-[3-amino-4-(3,4-dimethoxyphenyl)-1H-pyrazol-5-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-amino-4-(3,4-dimethoxyphenyl)-1H-pyrazol-5-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-amino-4-(3,4-dimethoxyphenyl)-1H-pyrazol-5-yl]piperidine-1-carboxylate is COc1ccc(-c2c(N)n[nH]c2C2CCN(C(=O)OC(C)(C)C)CC2)cc1OC.
What is the InChIKey of tert-butyl 4-[3-amino-4-(3,4-dimethoxyphenyl)-1H-pyrazol-5-yl]piperidine-1-carboxylate?
The InChIKey is KPKQTXGLKUWLAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O4/c1-21(2,3)29-20(26)25-10-8-13(9-11-25)18-17(19(22)24-23-18)14-6-7-15(27-4)16(12-14)28-5/h6-7,12-13H,8-11H2,1-5H3,(H3,22,23,24).
What are the key properties of tert-butyl 4-[3-amino-4-(3,4-dimethoxyphenyl)-1H-pyrazol-5-yl]piperidine-1-carboxylate?
tert-butyl 4-[3-amino-4-(3,4-dimethoxyphenyl)-1H-pyrazol-5-yl]piperidine-1-carboxylate has a molecular weight of 402.50 g/mol, XLogP of 3.79, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-amino-4-(3,4-dimethoxyphenyl)-1H-pyrazol-5-yl]piperidine-1-carboxylate is sourced from PubChem (CID 66889503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).