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

C22H28N4O3 — CID 172914764

IUPACtert-butyl 4-[[4-(4-cyano-2-methoxyphenyl)pyrazol-1-yl]methyl]piperidine-1-carboxylate
SMILESCOc1cc(C#N)ccc1-c1cnn(CC2CCN(C(=O)OC(C)(C)C)CC2)c1
InChIInChI=1S/C22H28N4O3/c1-22(2,3)29-21(27)25-9-7-16(8-10-25)14-26-15-18(13-24-26)19-6-5-17(12-23)11-20(19)28-4/h5-6,11,13,15-16H,7-10,14H2,1-4H3
InChIKeyALQHNPRWNRSHRG-UHFFFAOYSA-N
MW396.49 g/mol
LogP4.08
Rot. Bonds4

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

tert-butyl 4-[[4-(4-cyano-2-methoxyphenyl)pyrazol-1-yl]methyl]piperidine-1-carboxylate (PubChem CID 172914764) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is tert-butyl 4-[[4-(4-cyano-2-methoxyphenyl)pyrazol-1-yl]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[4-(4-cyano-2-methoxyphenyl)pyrazol-1-yl]methyl]piperidine-1-carboxylate
PubChem CID172914764
Molecular FormulaC22H28N4O3
Molecular Weight396.49 g/mol
Exact Mass396.22
IUPAC Nametert-butyl 4-[[4-(4-cyano-2-methoxyphenyl)pyrazol-1-yl]methyl]piperidine-1-carboxylate
SMILESCOc1cc(C#N)ccc1-c1cnn(CC2CCN(C(=O)OC(C)(C)C)CC2)c1
InChIInChI=1S/C22H28N4O3/c1-22(2,3)29-21(27)25-9-7-16(8-10-25)14-26-15-18(13-24-26)19-6-5-17(12-23)11-20(19)28-4/h5-6,11,13,15-16H,7-10,14H2,1-4H3
InChIKeyALQHNPRWNRSHRG-UHFFFAOYSA-N
XLogP4.08
TPSA80.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 3-[[4-(4-cyano-2-methoxyphenyl)pyrazol-1-yl]methyl]azetidine-1-carboxylate
CID 172914755
3-methoxy-4-[1-(oxan-4-ylmethyl)pyrazol-4-yl]benzonitrile
CID 172914763
tert-butyl 4-[[4-(4-fluoro-2-hydroxyphenyl)pyrazol-1-yl]methyl]piperidine-1-carboxylate
CID 172907087
tert-butyl 4-[[4-[3-cyano-5-(trifluoromethyl)phenyl]pyrazol-1-yl]methyl]piperidine-1-carboxylate
CID 172990006
tert-butyl 3-[[4-(5-cyano-2-fluorophenyl)pyrazol-1-yl]methyl]azetidine-1-carboxylate
CID 172915325
2-methyl-3-[1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]pyrazol-4-yl]benzoic acid
CID 171362114
tert-butyl 4-[4-(4-cyano-2-methylphenyl)pyrazol-1-yl]piperidine-1-carboxylate
CID 170855204
tert-butyl 4-[[4-(5-ethenyl-2-fluorophenyl)pyrazol-1-yl]methyl]piperidine-1-carboxylate
CID 171919908
tert-butyl 4-[[4-(2-amino-4-pyridinyl)pyrazol-1-yl]methyl]piperidine-1-carboxylate
CID 166513769
tert-butyl 4-[4-(5-cyano-2-fluorophenyl)pyrazol-1-yl]piperidine-1-carboxylate
CID 172915331
tert-butyl 4-[[4-(5-amino-3-chloro-2-pyridinyl)pyrazol-1-yl]methyl]piperidine-1-carboxylate
CID 166595346
3-methoxy-4-[1-(2-methoxyethyl)pyrazol-4-yl]benzonitrile
CID 172914750

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-(4-cyano-2-methoxyphenyl)pyrazol-1-yl]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[4-(4-cyano-2-methoxyphenyl)pyrazol-1-yl]methyl]piperidine-1-carboxylate (CID 172914764) is tert-butyl 4-[[4-(4-cyano-2-methoxyphenyl)pyrazol-1-yl]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[4-(4-cyano-2-methoxyphenyl)pyrazol-1-yl]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-(4-cyano-2-methoxyphenyl)pyrazol-1-yl]methyl]piperidine-1-carboxylate is COc1cc(C#N)ccc1-c1cnn(CC2CCN(C(=O)OC(C)(C)C)CC2)c1.
What is the InChIKey of tert-butyl 4-[[4-(4-cyano-2-methoxyphenyl)pyrazol-1-yl]methyl]piperidine-1-carboxylate?
The InChIKey is ALQHNPRWNRSHRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3/c1-22(2,3)29-21(27)25-9-7-16(8-10-25)14-26-15-18(13-24-26)19-6-5-17(12-23)11-20(19)28-4/h5-6,11,13,15-16H,7-10,14H2,1-4H3.
What are the key properties of tert-butyl 4-[[4-(4-cyano-2-methoxyphenyl)pyrazol-1-yl]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[4-(4-cyano-2-methoxyphenyl)pyrazol-1-yl]methyl]piperidine-1-carboxylate has a molecular weight of 396.49 g/mol, XLogP of 4.08, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-(4-cyano-2-methoxyphenyl)pyrazol-1-yl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 172914764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).