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

C25H27Cl2F2N5O2 — CID 5225868

IUPACN-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]-2-[(2,4-difluorophenyl)carbamoyl-propylamino]acetamide
SMILESCCCN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccc(Cl)c(Cl)c1)C(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C25H27Cl2F2N5O2/c1-5-10-33(24(36)30-20-9-6-15(28)11-19(20)29)14-23(35)31-22-13-21(25(2,3)4)32-34(22)16-7-8-17(26)18(27)12-16/h6-9,11-13H,5,10,14H2,1-4H3,(H,30,36)(H,31,35)
InChIKeyIEXUGJHMQRNUJQ-UHFFFAOYSA-N
MW538.43 g/mol
LogP6.64
Rot. Bonds7

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

N-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]-2-[(2,4-difluorophenyl)carbamoyl-propylamino]acetamide (PubChem CID 5225868) has the molecular formula C25H27Cl2F2N5O2 and a molecular weight of 538.43 g/mol. Its IUPAC name is N-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]-2-[(2,4-difluorophenyl)carbamoyl-propylamino]acetamide.

Molecular Properties

Compound NameN-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]-2-[(2,4-difluorophenyl)carbamoyl-propylamino]acetamide
PubChem CID5225868
Molecular FormulaC25H27Cl2F2N5O2
Molecular Weight538.43 g/mol
Exact Mass537.15
IUPAC NameN-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]-2-[(2,4-difluorophenyl)carbamoyl-propylamino]acetamide
SMILESCCCN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccc(Cl)c(Cl)c1)C(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C25H27Cl2F2N5O2/c1-5-10-33(24(36)30-20-9-6-15(28)11-19(20)29)14-23(35)31-22-13-21(25(2,3)4)32-34(22)16-7-8-17(26)18(27)12-16/h6-9,11-13H,5,10,14H2,1-4H3,(H,30,36)(H,31,35)
InChIKeyIEXUGJHMQRNUJQ-UHFFFAOYSA-N
XLogP6.64
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.43
LogP ≤ 56.64
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-difluorophenyl)carbamoyl-propylamino]acetamide
CID 1052675
N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-2-[(2,4-difluorophenyl)carbamoyl-(2-methoxyethyl)amino]acetamide
CID 42734899
2-[butyl-[(2,4-difluorophenyl)carbamoyl]amino]-N-[1-(3,4-dichlorophenyl)-3-phenylpyrazol-5-yl]acetamide
CID 3376227
N-[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]-2-[(2-fluorophenyl)carbamoyl-propylamino]acetamide
CID 1062280
N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-2-[(2,4-difluorophenyl)carbamoyl-(2-methylpropyl)amino]acetamide
CID 1052756
ethyl 2-[[[2-[[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-propylcarbamoyl]amino]acetate
CID 3524260
N-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]-2-[butyl-[(4-ethylphenyl)carbamoyl]amino]acetamide
CID 5029193
N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-2-[(2,4-dichlorophenyl)carbamoyl-propylamino]acetamide
CID 42735998
2-[butyl-[(2,6-dichlorophenyl)carbamoyl]amino]-N-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]acetamide
CID 4541018
2-[butyl(butylcarbamoyl)amino]-N-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]acetamide
CID 42732714
N-[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]-2-[propyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]acetamide
CID 4695442
N-[1-(4-chlorophenyl)-3-phenylpyrazol-5-yl]-2-[(2,4-difluorophenyl)carbamoyl-propylamino]acetamide
CID 4587555

Frequently Asked Questions

What is the IUPAC name of N-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]-2-[(2,4-difluorophenyl)carbamoyl-propylamino]acetamide?
The IUPAC name of N-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]-2-[(2,4-difluorophenyl)carbamoyl-propylamino]acetamide (CID 5225868) is N-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]-2-[(2,4-difluorophenyl)carbamoyl-propylamino]acetamide.
What is the SMILES notation for N-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]-2-[(2,4-difluorophenyl)carbamoyl-propylamino]acetamide?
The canonical SMILES for N-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]-2-[(2,4-difluorophenyl)carbamoyl-propylamino]acetamide is CCCN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccc(Cl)c(Cl)c1)C(=O)Nc1ccc(F)cc1F.
What is the InChIKey of N-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]-2-[(2,4-difluorophenyl)carbamoyl-propylamino]acetamide?
The InChIKey is IEXUGJHMQRNUJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27Cl2F2N5O2/c1-5-10-33(24(36)30-20-9-6-15(28)11-19(20)29)14-23(35)31-22-13-21(25(2,3)4)32-34(22)16-7-8-17(26)18(27)12-16/h6-9,11-13H,5,10,14H2,1-4H3,(H,30,36)(H,31,35).
What are the key properties of N-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]-2-[(2,4-difluorophenyl)carbamoyl-propylamino]acetamide?
N-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]-2-[(2,4-difluorophenyl)carbamoyl-propylamino]acetamide has a molecular weight of 538.43 g/mol, XLogP of 6.64, 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-(3,4-dichlorophenyl)pyrazol-5-yl]-2-[(2,4-difluorophenyl)carbamoyl-propylamino]acetamide is sourced from PubChem (CID 5225868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).