tert-butyl 4-[4-(cyclohexylcarbamoyl)-1-(3,4-dimethylphenyl)pyrazol-5-yl]piperidine-1-carboxylate

C28H40N4O3 — CID 46280606

IUPACtert-butyl 4-[4-(cyclohexylcarbamoyl)-1-(3,4-dimethylphenyl)pyrazol-5-yl]piperidine-1-carboxylate
SMILESCc1ccc(-n2ncc(C(=O)NC3CCCCC3)c2C2CCN(C(=O)OC(C)(C)C)CC2)cc1C
InChIInChI=1S/C28H40N4O3/c1-19-11-12-23(17-20(19)2)32-25(21-13-15-31(16-14-21)27(34)35-28(3,4)5)24(18-29-32)26(33)30-22-9-7-6-8-10-22/h11-12,17-18,21-22H,6-10,13-16H2,1-5H3,(H,30,33)
InChIKeyIGZLTABIGQKKST-UHFFFAOYSA-N
MW480.65 g/mol
LogP5.67
Rot. Bonds4

About tert-butyl 4-[4-(cyclohexylcarbamoyl)-1-(3,4-dimethylphenyl)pyrazol-5-yl]piperidine-1-carboxylate

tert-butyl 4-[4-(cyclohexylcarbamoyl)-1-(3,4-dimethylphenyl)pyrazol-5-yl]piperidine-1-carboxylate (PubChem CID 46280606) has the molecular formula C28H40N4O3 and a molecular weight of 480.65 g/mol. Its IUPAC name is tert-butyl 4-[4-(cyclohexylcarbamoyl)-1-(3,4-dimethylphenyl)pyrazol-5-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(cyclohexylcarbamoyl)-1-(3,4-dimethylphenyl)pyrazol-5-yl]piperidine-1-carboxylate
PubChem CID46280606
Molecular FormulaC28H40N4O3
Molecular Weight480.65 g/mol
Exact Mass480.31
IUPAC Nametert-butyl 4-[4-(cyclohexylcarbamoyl)-1-(3,4-dimethylphenyl)pyrazol-5-yl]piperidine-1-carboxylate
SMILESCc1ccc(-n2ncc(C(=O)NC3CCCCC3)c2C2CCN(C(=O)OC(C)(C)C)CC2)cc1C
InChIInChI=1S/C28H40N4O3/c1-19-11-12-23(17-20(19)2)32-25(21-13-15-31(16-14-21)27(34)35-28(3,4)5)24(18-29-32)26(33)30-22-9-7-6-8-10-22/h11-12,17-18,21-22H,6-10,13-16H2,1-5H3,(H,30,33)
InChIKeyIGZLTABIGQKKST-UHFFFAOYSA-N
XLogP5.67
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.65
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(cyclohexylcarbamoyl)-1-(3,4-dimethylphenyl)pyrazol-5-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-(cyclohexylcarbamoyl)-1-(3,4-dimethylphenyl)pyrazol-5-yl]piperidine-1-carboxylate (CID 46280606) is tert-butyl 4-[4-(cyclohexylcarbamoyl)-1-(3,4-dimethylphenyl)pyrazol-5-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(cyclohexylcarbamoyl)-1-(3,4-dimethylphenyl)pyrazol-5-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(cyclohexylcarbamoyl)-1-(3,4-dimethylphenyl)pyrazol-5-yl]piperidine-1-carboxylate is Cc1ccc(-n2ncc(C(=O)NC3CCCCC3)c2C2CCN(C(=O)OC(C)(C)C)CC2)cc1C.
What is the InChIKey of tert-butyl 4-[4-(cyclohexylcarbamoyl)-1-(3,4-dimethylphenyl)pyrazol-5-yl]piperidine-1-carboxylate?
The InChIKey is IGZLTABIGQKKST-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N4O3/c1-19-11-12-23(17-20(19)2)32-25(21-13-15-31(16-14-21)27(34)35-28(3,4)5)24(18-29-32)26(33)30-22-9-7-6-8-10-22/h11-12,17-18,21-22H,6-10,13-16H2,1-5H3,(H,30,33).
What are the key properties of tert-butyl 4-[4-(cyclohexylcarbamoyl)-1-(3,4-dimethylphenyl)pyrazol-5-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-(cyclohexylcarbamoyl)-1-(3,4-dimethylphenyl)pyrazol-5-yl]piperidine-1-carboxylate has a molecular weight of 480.65 g/mol, XLogP of 5.67, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(cyclohexylcarbamoyl)-1-(3,4-dimethylphenyl)pyrazol-5-yl]piperidine-1-carboxylate is sourced from PubChem (CID 46280606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).