N-[2-[[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-chloro-N-(furan-2-ylmethyl)benzamide

C29H31ClN4O3 — CID 1056484

IUPACN-[2-[[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-chloro-N-(furan-2-ylmethyl)benzamide
SMILESCc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)CN(Cc2ccco2)C(=O)c2ccc(Cl)cc2)c(C)c1
InChIInChI=1S/C29H31ClN4O3/c1-19-8-13-24(20(2)15-19)34-26(16-25(32-34)29(3,4)5)31-27(35)18-33(17-23-7-6-14-37-23)28(36)21-9-11-22(30)12-10-21/h6-16H,17-18H2,1-5H3,(H,31,35)
InChIKeyAFDMMJBRWJBMSH-UHFFFAOYSA-N
MW519.05 g/mol
LogP6.31
Rot. Bonds7

About N-[2-[[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-chloro-N-(furan-2-ylmethyl)benzamide

N-[2-[[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-chloro-N-(furan-2-ylmethyl)benzamide (PubChem CID 1056484) has the molecular formula C29H31ClN4O3 and a molecular weight of 519.05 g/mol. Its IUPAC name is N-[2-[[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-chloro-N-(furan-2-ylmethyl)benzamide.

Molecular Properties

Compound NameN-[2-[[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-chloro-N-(furan-2-ylmethyl)benzamide
PubChem CID1056484
Molecular FormulaC29H31ClN4O3
Molecular Weight519.05 g/mol
Exact Mass518.21
IUPAC NameN-[2-[[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-chloro-N-(furan-2-ylmethyl)benzamide
SMILESCc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)CN(Cc2ccco2)C(=O)c2ccc(Cl)cc2)c(C)c1
InChIInChI=1S/C29H31ClN4O3/c1-19-8-13-24(20(2)15-19)34-26(16-25(32-34)29(3,4)5)31-27(35)18-33(17-23-7-6-14-37-23)28(36)21-9-11-22(30)12-10-21/h6-16H,17-18H2,1-5H3,(H,31,35)
InChIKeyAFDMMJBRWJBMSH-UHFFFAOYSA-N
XLogP6.31
TPSA80.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.05
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-bromo-N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(furan-2-ylmethyl)benzamide
CID 1060932
N-[2-[[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-chloro-N-(2-methylpropyl)benzamide
CID 3434063
N-[2-[[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-chloro-N-(2-methoxyethyl)benzamide
CID 3965671
N-[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]-2-[furan-2-ylmethyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]acetamide
CID 1056585
N-[2-[[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)furan-2-carboxamide
CID 1056420
N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(furan-2-ylmethyl)hexanamide
CID 4235191
N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(furan-2-ylmethyl)decanamide
CID 4238107
N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-methyl-N-propylbenzamide
CID 42733389
N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-methyl-N-(3-methylbutyl)benzamide
CID 4657874
N-[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]-2-[[2-(4-chlorophenoxy)acetyl]amino]acetamide
CID 1062038
N-[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]-2-[(2,4-dichlorophenyl)carbamoyl-methylamino]acetamide
CID 1056603
N-[2-[[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-methyl-4-nitrobenzamide
CID 1056497

Frequently Asked Questions

What is the IUPAC name of N-[2-[[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-chloro-N-(furan-2-ylmethyl)benzamide?
The IUPAC name of N-[2-[[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-chloro-N-(furan-2-ylmethyl)benzamide (CID 1056484) is N-[2-[[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-chloro-N-(furan-2-ylmethyl)benzamide.
What is the SMILES notation for N-[2-[[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-chloro-N-(furan-2-ylmethyl)benzamide?
The canonical SMILES for N-[2-[[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-chloro-N-(furan-2-ylmethyl)benzamide is Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)CN(Cc2ccco2)C(=O)c2ccc(Cl)cc2)c(C)c1.
What is the InChIKey of N-[2-[[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-chloro-N-(furan-2-ylmethyl)benzamide?
The InChIKey is AFDMMJBRWJBMSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClN4O3/c1-19-8-13-24(20(2)15-19)34-26(16-25(32-34)29(3,4)5)31-27(35)18-33(17-23-7-6-14-37-23)28(36)21-9-11-22(30)12-10-21/h6-16H,17-18H2,1-5H3,(H,31,35).
What are the key properties of N-[2-[[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-chloro-N-(furan-2-ylmethyl)benzamide?
N-[2-[[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-chloro-N-(furan-2-ylmethyl)benzamide has a molecular weight of 519.05 g/mol, XLogP of 6.31, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-chloro-N-(furan-2-ylmethyl)benzamide is sourced from PubChem (CID 1056484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).