N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-2-[(2-chloroacetyl)-propylamino]acetamide

C21H29ClN4O3 — CID 1052225

IUPACN-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-2-[(2-chloroacetyl)-propylamino]acetamide
SMILESCCCN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccc(OC)cc1)C(=O)CCl
InChIInChI=1S/C21H29ClN4O3/c1-6-11-25(20(28)13-22)14-19(27)23-18-12-17(21(2,3)4)24-26(18)15-7-9-16(29-5)10-8-15/h7-10,12H,6,11,13-14H2,1-5H3,(H,23,27)
InChIKeyWYIIKQZOPCLMAG-UHFFFAOYSA-N
MW420.94 g/mol
LogP3.59
Rot. Bonds8

About N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-2-[(2-chloroacetyl)-propylamino]acetamide

N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-2-[(2-chloroacetyl)-propylamino]acetamide (PubChem CID 1052225) has the molecular formula C21H29ClN4O3 and a molecular weight of 420.94 g/mol. Its IUPAC name is N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-2-[(2-chloroacetyl)-propylamino]acetamide.

Molecular Properties

Compound NameN-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-2-[(2-chloroacetyl)-propylamino]acetamide
PubChem CID1052225
Molecular FormulaC21H29ClN4O3
Molecular Weight420.94 g/mol
Exact Mass420.19
IUPAC NameN-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-2-[(2-chloroacetyl)-propylamino]acetamide
SMILESCCCN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccc(OC)cc1)C(=O)CCl
InChIInChI=1S/C21H29ClN4O3/c1-6-11-25(20(28)13-22)14-19(27)23-18-12-17(21(2,3)4)24-26(18)15-7-9-16(29-5)10-8-15/h7-10,12H,6,11,13-14H2,1-5H3,(H,23,27)
InChIKeyWYIIKQZOPCLMAG-UHFFFAOYSA-N
XLogP3.59
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.94
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-2-[(2-chloroacetyl)-propylamino]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-3,4-dichloro-N-propylbenzamide
CID 3473645
N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-2-[(4-chlorophenyl)carbamoyl-propylamino]acetamide
CID 1052641
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-(4-methoxyphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-fluoro-N-propylbenzamide
CID 42733329
N-[2-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-ethylpentanamide
CID 42733647
N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-2-[(3-methoxyphenyl)carbamoyl-propylamino]acetamide
CID 3458566
N-[2-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methoxyethyl)heptanamide
CID 5136422
N-[2-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-3-fluoro-N-propylbenzamide
CID 42733342
N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-2-[(2,3-dimethylphenyl)carbamoyl-propylamino]acetamide
CID 1052648
N-[2-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2-phenyl-N-propylbutanamide
CID 4038583
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-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-methoxybenzamide
CID 42731776

Frequently Asked Questions

What is the IUPAC name of N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-2-[(2-chloroacetyl)-propylamino]acetamide?
The IUPAC name of N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-2-[(2-chloroacetyl)-propylamino]acetamide (CID 1052225) is N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-2-[(2-chloroacetyl)-propylamino]acetamide.
What is the SMILES notation for N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-2-[(2-chloroacetyl)-propylamino]acetamide?
The canonical SMILES for N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-2-[(2-chloroacetyl)-propylamino]acetamide is CCCN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccc(OC)cc1)C(=O)CCl.
What is the InChIKey of N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-2-[(2-chloroacetyl)-propylamino]acetamide?
The InChIKey is WYIIKQZOPCLMAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29ClN4O3/c1-6-11-25(20(28)13-22)14-19(27)23-18-12-17(21(2,3)4)24-26(18)15-7-9-16(29-5)10-8-15/h7-10,12H,6,11,13-14H2,1-5H3,(H,23,27).
What are the key properties of N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-2-[(2-chloroacetyl)-propylamino]acetamide?
N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-2-[(2-chloroacetyl)-propylamino]acetamide has a molecular weight of 420.94 g/mol, XLogP of 3.59, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-2-[(2-chloroacetyl)-propylamino]acetamide is sourced from PubChem (CID 1052225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).