N-benzyl-N-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2-chloropropanamide

C26H31ClN4O2 — CID 3972116

IUPACN-benzyl-N-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2-chloropropanamide
SMILESCc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)CN(Cc2ccccc2)C(=O)C(C)Cl)cc1
InChIInChI=1S/C26H31ClN4O2/c1-18-11-13-21(14-12-18)31-23(15-22(29-31)26(3,4)5)28-24(32)17-30(25(33)19(2)27)16-20-9-7-6-8-10-20/h6-15,19H,16-17H2,1-5H3,(H,28,32)
InChIKeyMKKATVGBFSRTFX-UHFFFAOYSA-N
MW467.01 g/mol
LogP5.07
Rot. Bonds7

About N-benzyl-N-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2-chloropropanamide

N-benzyl-N-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2-chloropropanamide (PubChem CID 3972116) has the molecular formula C26H31ClN4O2 and a molecular weight of 467.01 g/mol. Its IUPAC name is N-benzyl-N-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2-chloropropanamide.

Molecular Properties

Compound NameN-benzyl-N-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2-chloropropanamide
PubChem CID3972116
Molecular FormulaC26H31ClN4O2
Molecular Weight467.01 g/mol
Exact Mass466.21
IUPAC NameN-benzyl-N-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2-chloropropanamide
SMILESCc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)CN(Cc2ccccc2)C(=O)C(C)Cl)cc1
InChIInChI=1S/C26H31ClN4O2/c1-18-11-13-21(14-12-18)31-23(15-22(29-31)26(3,4)5)28-24(32)17-30(25(33)19(2)27)16-20-9-7-6-8-10-20/h6-15,19H,16-17H2,1-5H3,(H,28,32)
InChIKeyMKKATVGBFSRTFX-UHFFFAOYSA-N
XLogP5.07
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.01
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-N-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]benzamide
CID 42734696
N-benzyl-N-[2-[[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2-methylpropanamide
CID 4556601
2-[benzyl-[(2,6-dimethylphenyl)carbamoyl]amino]-N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]acetamide
CID 4024541
2-[benzyl-[(3,4-dimethylphenyl)carbamoyl]amino]-N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]acetamide
CID 4652122
N-benzyl-N-[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl]propanamide
CID 1060840
2-[benzyl(dimethylcarbamoyl)amino]-N-(3-tert-butyl-1-phenylpyrazol-5-yl)acetamide
CID 42740945
2-[benzyl-[(3,4-difluorophenyl)carbamoyl]amino]-N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]acetamide
CID 1056398
N-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2-phenyl-N-propylacetamide
CID 42733309
2-[benzyl-[[2,6-di(propan-2-yl)phenyl]carbamoyl]amino]-N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]acetamide
CID 4307160
2-[benzyl(ethylcarbamoyl)amino]-N-(3-tert-butyl-1-phenylpyrazol-5-yl)acetamide
CID 42740988
2-[benzyl-[(3-methoxyphenyl)carbamoyl]amino]-N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]acetamide
CID 1056395
N-benzyl-N-[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl]-2-(4-fluorophenyl)acetamide
CID 42740947

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2-chloropropanamide?
The IUPAC name of N-benzyl-N-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2-chloropropanamide (CID 3972116) is N-benzyl-N-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2-chloropropanamide.
What is the SMILES notation for N-benzyl-N-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2-chloropropanamide?
The canonical SMILES for N-benzyl-N-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2-chloropropanamide is Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)CN(Cc2ccccc2)C(=O)C(C)Cl)cc1.
What is the InChIKey of N-benzyl-N-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2-chloropropanamide?
The InChIKey is MKKATVGBFSRTFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClN4O2/c1-18-11-13-21(14-12-18)31-23(15-22(29-31)26(3,4)5)28-24(32)17-30(25(33)19(2)27)16-20-9-7-6-8-10-20/h6-15,19H,16-17H2,1-5H3,(H,28,32).
What are the key properties of N-benzyl-N-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2-chloropropanamide?
N-benzyl-N-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2-chloropropanamide has a molecular weight of 467.01 g/mol, XLogP of 5.07, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2-chloropropanamide is sourced from PubChem (CID 3972116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).