N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-2-[(2-chloroacetyl)-propan-2-ylamino]acetamide

C21H29ClN4O2 — CID 1052193

IUPACN-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-2-[(2-chloroacetyl)-propan-2-ylamino]acetamide
SMILESCc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)CN(C(=O)CCl)C(C)C)cc1
InChIInChI=1S/C21H29ClN4O2/c1-14(2)25(20(28)12-22)13-19(27)23-18-11-17(21(4,5)6)24-26(18)16-9-7-15(3)8-10-16/h7-11,14H,12-13H2,1-6H3,(H,23,27)
InChIKeyUAAYXJIWMFYOQI-UHFFFAOYSA-N
MW404.94 g/mol
LogP3.89
Rot. Bonds6

About N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-2-[(2-chloroacetyl)-propan-2-ylamino]acetamide

N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-2-[(2-chloroacetyl)-propan-2-ylamino]acetamide (PubChem CID 1052193) has the molecular formula C21H29ClN4O2 and a molecular weight of 404.94 g/mol. Its IUPAC name is N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-2-[(2-chloroacetyl)-propan-2-ylamino]acetamide.

Molecular Properties

Compound NameN-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-2-[(2-chloroacetyl)-propan-2-ylamino]acetamide
PubChem CID1052193
Molecular FormulaC21H29ClN4O2
Molecular Weight404.94 g/mol
Exact Mass404.20
IUPAC NameN-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-2-[(2-chloroacetyl)-propan-2-ylamino]acetamide
SMILESCc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)CN(C(=O)CCl)C(C)C)cc1
InChIInChI=1S/C21H29ClN4O2/c1-14(2)25(20(28)12-22)13-19(27)23-18-11-17(21(4,5)6)24-26(18)16-9-7-15(3)8-10-16/h7-11,14H,12-13H2,1-6H3,(H,23,27)
InChIKeyUAAYXJIWMFYOQI-UHFFFAOYSA-N
XLogP3.89
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.94
LogP ≤ 53.89
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-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-propan-2-ylhexanamide
CID 42733287
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-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2-methyl-N-propan-2-ylpropanamide
CID 1056408
N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-2-[(2-ethylphenyl)carbamoyl-propan-2-ylamino]acetamide
CID 3634793
N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-[dimethylcarbamoyl(propan-2-yl)amino]acetamide
CID 42735336
3-bromo-N-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide
CID 1052200
4-tert-butyl-N-[2-[[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide
CID 3525101
N-[2-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-methoxy-N-propan-2-ylbenzamide
CID 42740757
N-[2-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-propan-2-yldecanamide
CID 4570795
(3R)-N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3,5,5-trimethylhexanamide
CID 7499427
N-benzyl-N-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2-chloropropanamide
CID 3972116
N-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]-2-[phenylcarbamoyl(propan-2-yl)amino]acetamide
CID 3309201

Frequently Asked Questions

What is the IUPAC name of N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-2-[(2-chloroacetyl)-propan-2-ylamino]acetamide?
The IUPAC name of N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-2-[(2-chloroacetyl)-propan-2-ylamino]acetamide (CID 1052193) is N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-2-[(2-chloroacetyl)-propan-2-ylamino]acetamide.
What is the SMILES notation for N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-2-[(2-chloroacetyl)-propan-2-ylamino]acetamide?
The canonical SMILES for N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-2-[(2-chloroacetyl)-propan-2-ylamino]acetamide is Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)CN(C(=O)CCl)C(C)C)cc1.
What is the InChIKey of N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-2-[(2-chloroacetyl)-propan-2-ylamino]acetamide?
The InChIKey is UAAYXJIWMFYOQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29ClN4O2/c1-14(2)25(20(28)12-22)13-19(27)23-18-11-17(21(4,5)6)24-26(18)16-9-7-15(3)8-10-16/h7-11,14H,12-13H2,1-6H3,(H,23,27).
What are the key properties of N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-2-[(2-chloroacetyl)-propan-2-ylamino]acetamide?
N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-2-[(2-chloroacetyl)-propan-2-ylamino]acetamide has a molecular weight of 404.94 g/mol, XLogP of 3.89, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-2-[(2-chloroacetyl)-propan-2-ylamino]acetamide is sourced from PubChem (CID 1052193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).