N-[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]-2-[(4-ethoxyphenyl)carbamoyl-ethylamino]acetamide

C26H32ClN5O3 — CID 1062165

IUPACN-[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]-2-[(4-ethoxyphenyl)carbamoyl-ethylamino]acetamide
SMILESCCOc1ccc(NC(=O)N(CC)CC(=O)Nc2cc(C(C)(C)C)nn2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C26H32ClN5O3/c1-6-31(25(34)28-19-10-14-21(15-11-19)35-7-2)17-24(33)29-23-16-22(26(3,4)5)30-32(23)20-12-8-18(27)9-13-20/h8-16H,6-7,17H2,1-5H3,(H,28,34)(H,29,33)
InChIKeyKSLJKBYPZYQPNQ-UHFFFAOYSA-N
MW498.03 g/mol
LogP5.71
Rot. Bonds8

About N-[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]-2-[(4-ethoxyphenyl)carbamoyl-ethylamino]acetamide

N-[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]-2-[(4-ethoxyphenyl)carbamoyl-ethylamino]acetamide (PubChem CID 1062165) has the molecular formula C26H32ClN5O3 and a molecular weight of 498.03 g/mol. Its IUPAC name is N-[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]-2-[(4-ethoxyphenyl)carbamoyl-ethylamino]acetamide.

Molecular Properties

Compound NameN-[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]-2-[(4-ethoxyphenyl)carbamoyl-ethylamino]acetamide
PubChem CID1062165
Molecular FormulaC26H32ClN5O3
Molecular Weight498.03 g/mol
Exact Mass497.22
IUPAC NameN-[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]-2-[(4-ethoxyphenyl)carbamoyl-ethylamino]acetamide
SMILESCCOc1ccc(NC(=O)N(CC)CC(=O)Nc2cc(C(C)(C)C)nn2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C26H32ClN5O3/c1-6-31(25(34)28-19-10-14-21(15-11-19)35-7-2)17-24(33)29-23-16-22(26(3,4)5)30-32(23)20-12-8-18(27)9-13-20/h8-16H,6-7,17H2,1-5H3,(H,28,34)(H,29,33)
InChIKeyKSLJKBYPZYQPNQ-UHFFFAOYSA-N
XLogP5.71
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.03
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-2-[(4-chlorophenyl)carbamoyl-ethylamino]acetamide
CID 42734079
N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-2-[(4-chlorophenyl)carbamoyl-propylamino]acetamide
CID 1052641
N-[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]-2-[ethyl-[(3-fluorophenyl)carbamoyl]amino]acetamide
CID 42731930
N-[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]-2-[(3-cyanophenyl)carbamoyl-ethylamino]acetamide
CID 1062134
N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-[(3-chloro-4-fluorophenyl)carbamoyl-ethylamino]acetamide
CID 1052587
N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-[(3,4-difluorophenyl)carbamoyl-ethylamino]acetamide
CID 1052585
N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-[(3-chlorophenyl)carbamoyl-ethylamino]acetamide
CID 1052579
N-[2-[[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-ethylhexanamide
CID 42731921
N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-2-[[2-(4-chlorophenoxy)acetyl]-methylamino]acetamide
CID 42734729
2-[(4-bromophenyl)carbamoyl-methylamino]-N-[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]acetamide
CID 1056406
N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-2-[(3-chloro-4-fluorophenyl)carbamoyl-pentylamino]acetamide
CID 3585122
N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-2-(4-chlorophenoxy)acetamide
CID 42732663

Frequently Asked Questions

What is the IUPAC name of N-[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]-2-[(4-ethoxyphenyl)carbamoyl-ethylamino]acetamide?
The IUPAC name of N-[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]-2-[(4-ethoxyphenyl)carbamoyl-ethylamino]acetamide (CID 1062165) is N-[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]-2-[(4-ethoxyphenyl)carbamoyl-ethylamino]acetamide.
What is the SMILES notation for N-[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]-2-[(4-ethoxyphenyl)carbamoyl-ethylamino]acetamide?
The canonical SMILES for N-[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]-2-[(4-ethoxyphenyl)carbamoyl-ethylamino]acetamide is CCOc1ccc(NC(=O)N(CC)CC(=O)Nc2cc(C(C)(C)C)nn2-c2ccc(Cl)cc2)cc1.
What is the InChIKey of N-[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]-2-[(4-ethoxyphenyl)carbamoyl-ethylamino]acetamide?
The InChIKey is KSLJKBYPZYQPNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32ClN5O3/c1-6-31(25(34)28-19-10-14-21(15-11-19)35-7-2)17-24(33)29-23-16-22(26(3,4)5)30-32(23)20-12-8-18(27)9-13-20/h8-16H,6-7,17H2,1-5H3,(H,28,34)(H,29,33).
What are the key properties of N-[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]-2-[(4-ethoxyphenyl)carbamoyl-ethylamino]acetamide?
N-[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]-2-[(4-ethoxyphenyl)carbamoyl-ethylamino]acetamide has a molecular weight of 498.03 g/mol, XLogP of 5.71, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]-2-[(4-ethoxyphenyl)carbamoyl-ethylamino]acetamide is sourced from PubChem (CID 1062165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).