4-tert-butyl-N-[2-[[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide

C29H37ClN4O2 — CID 3525101

IUPAC4-tert-butyl-N-[2-[[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide
SMILESCC(C)N(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccc(Cl)cc1)C(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C29H37ClN4O2/c1-19(2)33(27(36)20-9-11-21(12-10-20)28(3,4)5)18-26(35)31-25-17-24(29(6,7)8)32-34(25)23-15-13-22(30)14-16-23/h9-17,19H,18H2,1-8H3,(H,31,35)
InChIKeyGKHNHQBGVVWYBN-UHFFFAOYSA-N
MW509.09 g/mol
LogP6.61
Rot. Bonds6

About 4-tert-butyl-N-[2-[[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide

4-tert-butyl-N-[2-[[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide (PubChem CID 3525101) has the molecular formula C29H37ClN4O2 and a molecular weight of 509.09 g/mol. Its IUPAC name is 4-tert-butyl-N-[2-[[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[2-[[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide
PubChem CID3525101
Molecular FormulaC29H37ClN4O2
Molecular Weight509.09 g/mol
Exact Mass508.26
IUPAC Name4-tert-butyl-N-[2-[[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide
SMILESCC(C)N(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccc(Cl)cc1)C(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C29H37ClN4O2/c1-19(2)33(27(36)20-9-11-21(12-10-20)28(3,4)5)18-26(35)31-25-17-24(29(6,7)8)32-34(25)23-15-13-22(30)14-16-23/h9-17,19H,18H2,1-8H3,(H,31,35)
InChIKeyGKHNHQBGVVWYBN-UHFFFAOYSA-N
XLogP6.61
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.09
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-[[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2-methyl-N-propan-2-ylpropanamide
CID 1056408
N-[2-[[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2,2-dimethyl-N-propan-2-ylpropanamide
CID 42734922
N-[2-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-methoxy-N-propan-2-ylbenzamide
CID 42740757
4-tert-butyl-N-[2-[[1-(4-methylphenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide
CID 5007757
3-bromo-N-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide
CID 1052200
N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-2-[(2-chloroacetyl)-propan-2-ylamino]acetamide
CID 1052193
N-[2-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-chloro-N-methylbenzamide
CID 42733712
N-[2-[[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-ethyl-4-nitrobenzamide
CID 1062109
4-tert-butyl-N-[2-[[1-(4-methoxyphenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide
CID 3899691
N-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]-2-[phenylcarbamoyl(propan-2-yl)amino]acetamide
CID 3309201
4-chloro-N-[2-[(1,3-ditert-butylpyrazol-5-yl)amino]-2-oxoethyl]-N-(2-methylpropyl)benzamide
CID 1052179
N-[2-[[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2-fluoro-N-(2-methylpropyl)benzamide
CID 42734682

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[2-[[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide?
The IUPAC name of 4-tert-butyl-N-[2-[[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide (CID 3525101) is 4-tert-butyl-N-[2-[[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide.
What is the SMILES notation for 4-tert-butyl-N-[2-[[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide?
The canonical SMILES for 4-tert-butyl-N-[2-[[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide is CC(C)N(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccc(Cl)cc1)C(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 4-tert-butyl-N-[2-[[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide?
The InChIKey is GKHNHQBGVVWYBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37ClN4O2/c1-19(2)33(27(36)20-9-11-21(12-10-20)28(3,4)5)18-26(35)31-25-17-24(29(6,7)8)32-34(25)23-15-13-22(30)14-16-23/h9-17,19H,18H2,1-8H3,(H,31,35).
What are the key properties of 4-tert-butyl-N-[2-[[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide?
4-tert-butyl-N-[2-[[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide has a molecular weight of 509.09 g/mol, XLogP of 6.61, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[2-[[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide is sourced from PubChem (CID 3525101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).