N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-2-[(2,4-dichlorophenyl)carbamoyl-propylamino]acetamide

C26H31Cl2N5O2 — CID 3574725

IUPACN-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-2-[(2,4-dichlorophenyl)carbamoyl-propylamino]acetamide
SMILESCCCN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccccc1C)C(=O)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C26H31Cl2N5O2/c1-6-13-32(25(35)29-20-12-11-18(27)14-19(20)28)16-24(34)30-23-15-22(26(3,4)5)31-33(23)21-10-8-7-9-17(21)2/h7-12,14-15H,6,13,16H2,1-5H3,(H,29,35)(H,30,34)
InChIKeyXGBSQJVMOSVDDM-UHFFFAOYSA-N
MW516.47 g/mol
LogP6.67
Rot. Bonds7

About N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-2-[(2,4-dichlorophenyl)carbamoyl-propylamino]acetamide

N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-2-[(2,4-dichlorophenyl)carbamoyl-propylamino]acetamide (PubChem CID 3574725) has the molecular formula C26H31Cl2N5O2 and a molecular weight of 516.47 g/mol. Its IUPAC name is N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-2-[(2,4-dichlorophenyl)carbamoyl-propylamino]acetamide.

Molecular Properties

Compound NameN-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-2-[(2,4-dichlorophenyl)carbamoyl-propylamino]acetamide
PubChem CID3574725
Molecular FormulaC26H31Cl2N5O2
Molecular Weight516.47 g/mol
Exact Mass515.19
IUPAC NameN-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-2-[(2,4-dichlorophenyl)carbamoyl-propylamino]acetamide
SMILESCCCN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccccc1C)C(=O)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C26H31Cl2N5O2/c1-6-13-32(25(35)29-20-12-11-18(27)14-19(20)28)16-24(34)30-23-15-22(26(3,4)5)31-33(23)21-10-8-7-9-17(21)2/h7-12,14-15H,6,13,16H2,1-5H3,(H,29,35)(H,30,34)
InChIKeyXGBSQJVMOSVDDM-UHFFFAOYSA-N
XLogP6.67
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.47
LogP ≤ 56.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-2-[(2,4-dichlorophenyl)carbamoyl-(2-methoxyethyl)amino]acetamide
CID 5106390
N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-2-[(2,4-dichlorophenyl)carbamoyl-(3-methylbutyl)amino]acetamide
CID 4024173
N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-2-[(2,4-dichlorophenyl)carbamoyl-propylamino]acetamide
CID 42735998
N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-2-[(2,4-difluorophenyl)carbamoyl-propylamino]acetamide
CID 1052675
N-[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]-2-[(2-fluorophenyl)carbamoyl-propylamino]acetamide
CID 1062280
N-[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]-2-[(2-ethylphenyl)carbamoyl-propylamino]acetamide
CID 3969663
N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-2-[(4-ethylphenyl)carbamoyl-propylamino]acetamide
CID 3575002
N-[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]-2-[(2,4-dichlorophenyl)carbamoyl-(3-methoxypropyl)amino]acetamide
CID 3539264
N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-2-[(2,3-dichlorophenyl)carbamoyl-ethylamino]acetamide
CID 4008723
N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-methyl-N-propylbenzamide
CID 42733389
N-[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]-2-[(2,4-dichlorophenyl)carbamoyl-methylamino]acetamide
CID 1056603
N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-2-[2-(dimethylamino)ethyl-[(2-fluorophenyl)carbamoyl]amino]acetamide
CID 42735948

Frequently Asked Questions

What is the IUPAC name of N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-2-[(2,4-dichlorophenyl)carbamoyl-propylamino]acetamide?
The IUPAC name of N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-2-[(2,4-dichlorophenyl)carbamoyl-propylamino]acetamide (CID 3574725) is N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-2-[(2,4-dichlorophenyl)carbamoyl-propylamino]acetamide.
What is the SMILES notation for N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-2-[(2,4-dichlorophenyl)carbamoyl-propylamino]acetamide?
The canonical SMILES for N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-2-[(2,4-dichlorophenyl)carbamoyl-propylamino]acetamide is CCCN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccccc1C)C(=O)Nc1ccc(Cl)cc1Cl.
What is the InChIKey of N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-2-[(2,4-dichlorophenyl)carbamoyl-propylamino]acetamide?
The InChIKey is XGBSQJVMOSVDDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31Cl2N5O2/c1-6-13-32(25(35)29-20-12-11-18(27)14-19(20)28)16-24(34)30-23-15-22(26(3,4)5)31-33(23)21-10-8-7-9-17(21)2/h7-12,14-15H,6,13,16H2,1-5H3,(H,29,35)(H,30,34).
What are the key properties of N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-2-[(2,4-dichlorophenyl)carbamoyl-propylamino]acetamide?
N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-2-[(2,4-dichlorophenyl)carbamoyl-propylamino]acetamide has a molecular weight of 516.47 g/mol, XLogP of 6.67, 7 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-(2-methylphenyl)pyrazol-5-yl]-2-[(2,4-dichlorophenyl)carbamoyl-propylamino]acetamide is sourced from PubChem (CID 3574725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).