N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-2-[(2,3-dimethylphenyl)carbamoyl-ethylamino]acetamide

C27H35N5O2 — CID 42736016

IUPACN-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-2-[(2,3-dimethylphenyl)carbamoyl-ethylamino]acetamide
SMILESCCN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1cccc(C)c1)C(=O)Nc1cccc(C)c1C
InChIInChI=1S/C27H35N5O2/c1-8-31(26(34)28-22-14-10-12-19(3)20(22)4)17-25(33)29-24-16-23(27(5,6)7)30-32(24)21-13-9-11-18(2)15-21/h9-16H,8,17H2,1-7H3,(H,28,34)(H,29,33)
InChIKeyDACMXHSLESXJEK-UHFFFAOYSA-N
MW461.61 g/mol
LogP5.59
Rot. Bonds6

About N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-2-[(2,3-dimethylphenyl)carbamoyl-ethylamino]acetamide

N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-2-[(2,3-dimethylphenyl)carbamoyl-ethylamino]acetamide (PubChem CID 42736016) has the molecular formula C27H35N5O2 and a molecular weight of 461.61 g/mol. Its IUPAC name is N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-2-[(2,3-dimethylphenyl)carbamoyl-ethylamino]acetamide.

Molecular Properties

Compound NameN-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-2-[(2,3-dimethylphenyl)carbamoyl-ethylamino]acetamide
PubChem CID42736016
Molecular FormulaC27H35N5O2
Molecular Weight461.61 g/mol
Exact Mass461.28
IUPAC NameN-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-2-[(2,3-dimethylphenyl)carbamoyl-ethylamino]acetamide
SMILESCCN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1cccc(C)c1)C(=O)Nc1cccc(C)c1C
InChIInChI=1S/C27H35N5O2/c1-8-31(26(34)28-22-14-10-12-19(3)20(22)4)17-25(33)29-24-16-23(27(5,6)7)30-32(24)21-13-9-11-18(2)15-21/h9-16H,8,17H2,1-7H3,(H,28,34)(H,29,33)
InChIKeyDACMXHSLESXJEK-UHFFFAOYSA-N
XLogP5.59
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.61
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-2-[(2-ethylphenyl)carbamoyl-(2-methoxyethyl)amino]acetamide
CID 3964180
2-[(2-bromophenyl)carbamoyl-propylamino]-N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]acetamide
CID 4540271
N-[2-[[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-ethyl-3,3-dimethylbutanamide
CID 42735718
N-[2-[[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-ethylbenzamide
CID 42735713
N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-2-[(3-methylphenyl)carbamoyl-propylamino]acetamide
CID 1056726
N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-2-[(2,6-dimethylphenyl)carbamoyl-(2-methoxyethyl)amino]acetamide
CID 42735871
N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-2-[butyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]acetamide
CID 3651634
N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-2-[(2,4-dichlorophenyl)carbamoyl-propylamino]acetamide
CID 42735998
2-[butyl-[(4-methylphenyl)carbamoyl]amino]-N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]acetamide
CID 5024389
N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-2-[(2,3-dichlorophenyl)carbamoyl-ethylamino]acetamide
CID 4008723
N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-2-[(2,3-dimethylphenyl)carbamoyl-propylamino]acetamide
CID 1052648
2-[benzyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]-N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]acetamide
CID 3707073

Frequently Asked Questions

What is the IUPAC name of N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-2-[(2,3-dimethylphenyl)carbamoyl-ethylamino]acetamide?
The IUPAC name of N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-2-[(2,3-dimethylphenyl)carbamoyl-ethylamino]acetamide (CID 42736016) is N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-2-[(2,3-dimethylphenyl)carbamoyl-ethylamino]acetamide.
What is the SMILES notation for N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-2-[(2,3-dimethylphenyl)carbamoyl-ethylamino]acetamide?
The canonical SMILES for N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-2-[(2,3-dimethylphenyl)carbamoyl-ethylamino]acetamide is CCN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1cccc(C)c1)C(=O)Nc1cccc(C)c1C.
What is the InChIKey of N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-2-[(2,3-dimethylphenyl)carbamoyl-ethylamino]acetamide?
The InChIKey is DACMXHSLESXJEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N5O2/c1-8-31(26(34)28-22-14-10-12-19(3)20(22)4)17-25(33)29-24-16-23(27(5,6)7)30-32(24)21-13-9-11-18(2)15-21/h9-16H,8,17H2,1-7H3,(H,28,34)(H,29,33).
What are the key properties of N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-2-[(2,3-dimethylphenyl)carbamoyl-ethylamino]acetamide?
N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-2-[(2,3-dimethylphenyl)carbamoyl-ethylamino]acetamide has a molecular weight of 461.61 g/mol, XLogP of 5.59, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-2-[(2,3-dimethylphenyl)carbamoyl-ethylamino]acetamide is sourced from PubChem (CID 42736016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).