tert-butyl N-[(1-tert-butylpiperidin-4-yl)methyl]-N-[4-(4-cyanophenyl)-5-(4-methylphenyl)-1H-pyrazol-3-yl]carbamate

C32H41N5O2 — CID 118917242

IUPACtert-butyl N-[(1-tert-butylpiperidin-4-yl)methyl]-N-[4-(4-cyanophenyl)-5-(4-methylphenyl)-1H-pyrazol-3-yl]carbamate
SMILESCc1ccc(-c2[nH]nc(N(CC3CCN(C(C)(C)C)CC3)C(=O)OC(C)(C)C)c2-c2ccc(C#N)cc2)cc1
InChIInChI=1S/C32H41N5O2/c1-22-8-12-26(13-9-22)28-27(25-14-10-23(20-33)11-15-25)29(35-34-28)37(30(38)39-32(5,6)7)21-24-16-18-36(19-17-24)31(2,3)4/h8-15,24H,16-19,21H2,1-7H3,(H,34,35)
InChIKeyLRGMRNKNWAIVCW-UHFFFAOYSA-N
MW527.71 g/mol
LogP7.18
Rot. Bonds5

About tert-butyl N-[(1-tert-butylpiperidin-4-yl)methyl]-N-[4-(4-cyanophenyl)-5-(4-methylphenyl)-1H-pyrazol-3-yl]carbamate

tert-butyl N-[(1-tert-butylpiperidin-4-yl)methyl]-N-[4-(4-cyanophenyl)-5-(4-methylphenyl)-1H-pyrazol-3-yl]carbamate (PubChem CID 118917242) has the molecular formula C32H41N5O2 and a molecular weight of 527.71 g/mol. Its IUPAC name is tert-butyl N-[(1-tert-butylpiperidin-4-yl)methyl]-N-[4-(4-cyanophenyl)-5-(4-methylphenyl)-1H-pyrazol-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1-tert-butylpiperidin-4-yl)methyl]-N-[4-(4-cyanophenyl)-5-(4-methylphenyl)-1H-pyrazol-3-yl]carbamate
PubChem CID118917242
Molecular FormulaC32H41N5O2
Molecular Weight527.71 g/mol
Exact Mass527.33
IUPAC Nametert-butyl N-[(1-tert-butylpiperidin-4-yl)methyl]-N-[4-(4-cyanophenyl)-5-(4-methylphenyl)-1H-pyrazol-3-yl]carbamate
SMILESCc1ccc(-c2[nH]nc(N(CC3CCN(C(C)(C)C)CC3)C(=O)OC(C)(C)C)c2-c2ccc(C#N)cc2)cc1
InChIInChI=1S/C32H41N5O2/c1-22-8-12-26(13-9-22)28-27(25-14-10-23(20-33)11-15-25)29(35-34-28)37(30(38)39-32(5,6)7)21-24-16-18-36(19-17-24)31(2,3)4/h8-15,24H,16-19,21H2,1-7H3,(H,34,35)
InChIKeyLRGMRNKNWAIVCW-UHFFFAOYSA-N
XLogP7.18
TPSA85.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.71
LogP ≤ 57.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1-tert-butylpiperidin-4-yl)methyl]-N-[4-(4-cyanophenyl)-5-(4-methylphenyl)-1H-pyrazol-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(1-tert-butylpiperidin-4-yl)methyl]-N-[4-(4-cyanophenyl)-5-(4-methylphenyl)-1H-pyrazol-3-yl]carbamate (CID 118917242) is tert-butyl N-[(1-tert-butylpiperidin-4-yl)methyl]-N-[4-(4-cyanophenyl)-5-(4-methylphenyl)-1H-pyrazol-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(1-tert-butylpiperidin-4-yl)methyl]-N-[4-(4-cyanophenyl)-5-(4-methylphenyl)-1H-pyrazol-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(1-tert-butylpiperidin-4-yl)methyl]-N-[4-(4-cyanophenyl)-5-(4-methylphenyl)-1H-pyrazol-3-yl]carbamate is Cc1ccc(-c2[nH]nc(N(CC3CCN(C(C)(C)C)CC3)C(=O)OC(C)(C)C)c2-c2ccc(C#N)cc2)cc1.
What is the InChIKey of tert-butyl N-[(1-tert-butylpiperidin-4-yl)methyl]-N-[4-(4-cyanophenyl)-5-(4-methylphenyl)-1H-pyrazol-3-yl]carbamate?
The InChIKey is LRGMRNKNWAIVCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41N5O2/c1-22-8-12-26(13-9-22)28-27(25-14-10-23(20-33)11-15-25)29(35-34-28)37(30(38)39-32(5,6)7)21-24-16-18-36(19-17-24)31(2,3)4/h8-15,24H,16-19,21H2,1-7H3,(H,34,35).
What are the key properties of tert-butyl N-[(1-tert-butylpiperidin-4-yl)methyl]-N-[4-(4-cyanophenyl)-5-(4-methylphenyl)-1H-pyrazol-3-yl]carbamate?
tert-butyl N-[(1-tert-butylpiperidin-4-yl)methyl]-N-[4-(4-cyanophenyl)-5-(4-methylphenyl)-1H-pyrazol-3-yl]carbamate has a molecular weight of 527.71 g/mol, XLogP of 7.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1-tert-butylpiperidin-4-yl)methyl]-N-[4-(4-cyanophenyl)-5-(4-methylphenyl)-1H-pyrazol-3-yl]carbamate is sourced from PubChem (CID 118917242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).