tert-butyl 4-[4-(3-cyano-5-methylphenyl)pyrazol-1-yl]piperidine-1-carboxylate

C21H26N4O2 — CID 172989944

IUPACtert-butyl 4-[4-(3-cyano-5-methylphenyl)pyrazol-1-yl]piperidine-1-carboxylate
SMILESCc1cc(C#N)cc(-c2cnn(C3CCN(C(=O)OC(C)(C)C)CC3)c2)c1
InChIInChI=1S/C21H26N4O2/c1-15-9-16(12-22)11-17(10-15)18-13-23-25(14-18)19-5-7-24(8-6-19)20(26)27-21(2,3)4/h9-11,13-14,19H,5-8H2,1-4H3
InChIKeyUWUQHFBMMOVYTC-UHFFFAOYSA-N
MW366.47 g/mol
LogP4.30
Rot. Bonds2

About tert-butyl 4-[4-(3-cyano-5-methylphenyl)pyrazol-1-yl]piperidine-1-carboxylate

tert-butyl 4-[4-(3-cyano-5-methylphenyl)pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 172989944) has the molecular formula C21H26N4O2 and a molecular weight of 366.47 g/mol. Its IUPAC name is tert-butyl 4-[4-(3-cyano-5-methylphenyl)pyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(3-cyano-5-methylphenyl)pyrazol-1-yl]piperidine-1-carboxylate
PubChem CID172989944
Molecular FormulaC21H26N4O2
Molecular Weight366.47 g/mol
Exact Mass366.21
IUPAC Nametert-butyl 4-[4-(3-cyano-5-methylphenyl)pyrazol-1-yl]piperidine-1-carboxylate
SMILESCc1cc(C#N)cc(-c2cnn(C3CCN(C(=O)OC(C)(C)C)CC3)c2)c1
InChIInChI=1S/C21H26N4O2/c1-15-9-16(12-22)11-17(10-15)18-13-23-25(14-18)19-5-7-24(8-6-19)20(26)27-21(2,3)4/h9-11,13-14,19H,5-8H2,1-4H3
InChIKeyUWUQHFBMMOVYTC-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

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Related Compounds

tert-butyl 4-[4-(4-cyano-2-methylphenyl)pyrazol-1-yl]piperidine-1-carboxylate
CID 170855204
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 4-[4-(5-cyano-2-fluorophenyl)pyrazol-1-yl]piperidine-1-carboxylate
CID 172915331
3-(1-cyclopentylpyrazol-4-yl)-5-methylbenzonitrile
CID 172989940
4-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]benzoic acid
CID 142325362
tert-butyl (3S)-3-(4-cyanopyrazol-1-yl)pyrrolidine-1-carboxylate
CID 172557595
tert-butyl 4-[[4-[3-cyano-5-(trifluoromethyl)phenyl]pyrazol-1-yl]methyl]piperidine-1-carboxylate
CID 172990006
tert-butyl 4-[4-(6-aminonaphthalen-2-yl)pyrazol-1-yl]piperidine-1-carboxylate
CID 172677769
tert-butyl 4-[4-(6-bromonaphthalen-2-yl)pyrazol-1-yl]piperidine-1-carboxylate
CID 172868843
tert-butyl 4-[4-(cyclopropylmethylamino)pyrazol-1-yl]piperidine-1-carboxylate
CID 104587606
2-fluoro-5-methyl-4-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]benzoic acid
CID 171906130

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(3-cyano-5-methylphenyl)pyrazol-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-(3-cyano-5-methylphenyl)pyrazol-1-yl]piperidine-1-carboxylate (CID 172989944) is tert-butyl 4-[4-(3-cyano-5-methylphenyl)pyrazol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(3-cyano-5-methylphenyl)pyrazol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(3-cyano-5-methylphenyl)pyrazol-1-yl]piperidine-1-carboxylate is Cc1cc(C#N)cc(-c2cnn(C3CCN(C(=O)OC(C)(C)C)CC3)c2)c1.
What is the InChIKey of tert-butyl 4-[4-(3-cyano-5-methylphenyl)pyrazol-1-yl]piperidine-1-carboxylate?
The InChIKey is UWUQHFBMMOVYTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O2/c1-15-9-16(12-22)11-17(10-15)18-13-23-25(14-18)19-5-7-24(8-6-19)20(26)27-21(2,3)4/h9-11,13-14,19H,5-8H2,1-4H3.
What are the key properties of tert-butyl 4-[4-(3-cyano-5-methylphenyl)pyrazol-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-(3-cyano-5-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-(3-cyano-5-methylphenyl)pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 172989944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).