N-butyl-N-[2-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-3,4-dichlorobenzamide

C27H32Cl2N4O3 — CID 4317514

IUPACN-butyl-N-[2-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-3,4-dichlorobenzamide
SMILESCCCCN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccc(OC)cc1)C(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C27H32Cl2N4O3/c1-6-7-14-32(26(35)18-8-13-21(28)22(29)15-18)17-25(34)30-24-16-23(27(2,3)4)31-33(24)19-9-11-20(36-5)12-10-19/h8-13,15-16H,6-7,14,17H2,1-5H3,(H,30,34)
InChIKeyOZJOMIPWYQUGLU-UHFFFAOYSA-N
MW531.48 g/mol
LogP6.37
Rot. Bonds9

About N-butyl-N-[2-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-3,4-dichlorobenzamide

N-butyl-N-[2-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-3,4-dichlorobenzamide (PubChem CID 4317514) has the molecular formula C27H32Cl2N4O3 and a molecular weight of 531.48 g/mol. Its IUPAC name is N-butyl-N-[2-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-3,4-dichlorobenzamide.

Molecular Properties

Compound NameN-butyl-N-[2-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-3,4-dichlorobenzamide
PubChem CID4317514
Molecular FormulaC27H32Cl2N4O3
Molecular Weight531.48 g/mol
Exact Mass530.19
IUPAC NameN-butyl-N-[2-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-3,4-dichlorobenzamide
SMILESCCCCN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccc(OC)cc1)C(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C27H32Cl2N4O3/c1-6-7-14-32(26(35)18-8-13-21(28)22(29)15-18)17-25(34)30-24-16-23(27(2,3)4)31-33(24)19-9-11-20(36-5)12-10-19/h8-13,15-16H,6-7,14,17H2,1-5H3,(H,30,34)
InChIKeyOZJOMIPWYQUGLU-UHFFFAOYSA-N
XLogP6.37
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.48
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-3,4-dichloro-N-propylbenzamide
CID 3473645
N-butyl-N-[2-[[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-methoxybenzamide
CID 42731776
N-butyl-4-tert-butyl-N-[2-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]amino]-2-oxoethyl]benzamide
CID 5217763
N-butyl-N-[2-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-3,5-dimethoxybenzamide
CID 3891628
N-butyl-N-[2-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 4022721
N-[2-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-pentyl-1,3-benzodioxole-5-carboxamide
CID 3503142
N-butyl-N-[2-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]amino]-2-oxoethyl]naphthalene-1-carboxamide
CID 4556893
N-[2-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-fluoro-N-propylbenzamide
CID 42733329
4-bromo-N-[2-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-propylbenzamide
CID 42733345
N-[2-[[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-ethyl-3,5-dimethoxybenzamide
CID 42732797
N-[2-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-3-fluoro-N-propylbenzamide
CID 42733342
N-[2-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-ethylpentanamide
CID 42733647

Frequently Asked Questions

What is the IUPAC name of N-butyl-N-[2-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-3,4-dichlorobenzamide?
The IUPAC name of N-butyl-N-[2-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-3,4-dichlorobenzamide (CID 4317514) is N-butyl-N-[2-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-3,4-dichlorobenzamide.
What is the SMILES notation for N-butyl-N-[2-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-3,4-dichlorobenzamide?
The canonical SMILES for N-butyl-N-[2-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-3,4-dichlorobenzamide is CCCCN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccc(OC)cc1)C(=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-butyl-N-[2-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-3,4-dichlorobenzamide?
The InChIKey is OZJOMIPWYQUGLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32Cl2N4O3/c1-6-7-14-32(26(35)18-8-13-21(28)22(29)15-18)17-25(34)30-24-16-23(27(2,3)4)31-33(24)19-9-11-20(36-5)12-10-19/h8-13,15-16H,6-7,14,17H2,1-5H3,(H,30,34).
What are the key properties of N-butyl-N-[2-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-3,4-dichlorobenzamide?
N-butyl-N-[2-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-3,4-dichlorobenzamide has a molecular weight of 531.48 g/mol, XLogP of 6.37, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-[2-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-3,4-dichlorobenzamide is sourced from PubChem (CID 4317514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).