2-[butyl-[(2,4-difluorophenyl)carbamoyl]amino]-N-[1-(3,4-dichlorophenyl)-3-phenylpyrazol-5-yl]acetamide

C28H25Cl2F2N5O2 — CID 3376227

IUPAC2-[butyl-[(2,4-difluorophenyl)carbamoyl]amino]-N-[1-(3,4-dichlorophenyl)-3-phenylpyrazol-5-yl]acetamide
SMILESCCCCN(CC(=O)Nc1cc(-c2ccccc2)nn1-c1ccc(Cl)c(Cl)c1)C(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C28H25Cl2F2N5O2/c1-2-3-13-36(28(39)33-24-12-9-19(31)14-23(24)32)17-27(38)34-26-16-25(18-7-5-4-6-8-18)35-37(26)20-10-11-21(29)22(30)15-20/h4-12,14-16H,2-3,13,17H2,1H3,(H,33,39)(H,34,38)
InChIKeyHTHRXJMBQDQVFW-UHFFFAOYSA-N
MW572.44 g/mol
LogP7.40
Rot. Bonds9

About 2-[butyl-[(2,4-difluorophenyl)carbamoyl]amino]-N-[1-(3,4-dichlorophenyl)-3-phenylpyrazol-5-yl]acetamide

2-[butyl-[(2,4-difluorophenyl)carbamoyl]amino]-N-[1-(3,4-dichlorophenyl)-3-phenylpyrazol-5-yl]acetamide (PubChem CID 3376227) has the molecular formula C28H25Cl2F2N5O2 and a molecular weight of 572.44 g/mol. Its IUPAC name is 2-[butyl-[(2,4-difluorophenyl)carbamoyl]amino]-N-[1-(3,4-dichlorophenyl)-3-phenylpyrazol-5-yl]acetamide.

Molecular Properties

Compound Name2-[butyl-[(2,4-difluorophenyl)carbamoyl]amino]-N-[1-(3,4-dichlorophenyl)-3-phenylpyrazol-5-yl]acetamide
PubChem CID3376227
Molecular FormulaC28H25Cl2F2N5O2
Molecular Weight572.44 g/mol
Exact Mass571.14
IUPAC Name2-[butyl-[(2,4-difluorophenyl)carbamoyl]amino]-N-[1-(3,4-dichlorophenyl)-3-phenylpyrazol-5-yl]acetamide
SMILESCCCCN(CC(=O)Nc1cc(-c2ccccc2)nn1-c1ccc(Cl)c(Cl)c1)C(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C28H25Cl2F2N5O2/c1-2-3-13-36(28(39)33-24-12-9-19(31)14-23(24)32)17-27(38)34-26-16-25(18-7-5-4-6-8-18)35-37(26)20-10-11-21(29)22(30)15-20/h4-12,14-16H,2-3,13,17H2,1H3,(H,33,39)(H,34,38)
InChIKeyHTHRXJMBQDQVFW-UHFFFAOYSA-N
XLogP7.40
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.44
LogP ≤ 57.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(4-chlorophenyl)-3-phenylpyrazol-5-yl]-2-[(2,4-difluorophenyl)carbamoyl-propylamino]acetamide
CID 4587555
2-[(2-fluorophenyl)carbamoyl-pentylamino]-N-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]acetamide
CID 3491735
N-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]-2-[(2,4-difluorophenyl)carbamoyl-propylamino]acetamide
CID 5225868
N-[1-(3,4-dichlorophenyl)-3-phenylpyrazol-5-yl]-2-[ethyl(phenylcarbamoyl)amino]acetamide
CID 3994195
2-[(4-chlorophenyl)carbamoyl-propylamino]-N-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]acetamide
CID 4216356
N-butyl-2-chloro-N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]propanamide
CID 42732632
2-[(2,3-dimethylphenyl)carbamoyl-propylamino]-N-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]acetamide
CID 5040656
N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-pentylhexanamide
CID 3524886
2-[butyl-[(4-ethylphenyl)carbamoyl]amino]-N-(1,3-diphenylpyrazol-5-yl)acetamide
CID 3986707
2-[(2-ethoxyphenyl)carbamoyl-propylamino]-N-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]acetamide
CID 3686030
2-[butyl-[(2,3-dichlorophenyl)carbamoyl]amino]-N-[1-(2,4-dimethylphenyl)-3-phenylpyrazol-5-yl]acetamide
CID 4303891
2-[butyl-[(2-ethoxyphenyl)carbamoyl]amino]-N-[1-(4-methoxyphenyl)-3-phenylpyrazol-5-yl]acetamide
CID 42658179

Frequently Asked Questions

What is the IUPAC name of 2-[butyl-[(2,4-difluorophenyl)carbamoyl]amino]-N-[1-(3,4-dichlorophenyl)-3-phenylpyrazol-5-yl]acetamide?
The IUPAC name of 2-[butyl-[(2,4-difluorophenyl)carbamoyl]amino]-N-[1-(3,4-dichlorophenyl)-3-phenylpyrazol-5-yl]acetamide (CID 3376227) is 2-[butyl-[(2,4-difluorophenyl)carbamoyl]amino]-N-[1-(3,4-dichlorophenyl)-3-phenylpyrazol-5-yl]acetamide.
What is the SMILES notation for 2-[butyl-[(2,4-difluorophenyl)carbamoyl]amino]-N-[1-(3,4-dichlorophenyl)-3-phenylpyrazol-5-yl]acetamide?
The canonical SMILES for 2-[butyl-[(2,4-difluorophenyl)carbamoyl]amino]-N-[1-(3,4-dichlorophenyl)-3-phenylpyrazol-5-yl]acetamide is CCCCN(CC(=O)Nc1cc(-c2ccccc2)nn1-c1ccc(Cl)c(Cl)c1)C(=O)Nc1ccc(F)cc1F.
What is the InChIKey of 2-[butyl-[(2,4-difluorophenyl)carbamoyl]amino]-N-[1-(3,4-dichlorophenyl)-3-phenylpyrazol-5-yl]acetamide?
The InChIKey is HTHRXJMBQDQVFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25Cl2F2N5O2/c1-2-3-13-36(28(39)33-24-12-9-19(31)14-23(24)32)17-27(38)34-26-16-25(18-7-5-4-6-8-18)35-37(26)20-10-11-21(29)22(30)15-20/h4-12,14-16H,2-3,13,17H2,1H3,(H,33,39)(H,34,38).
What are the key properties of 2-[butyl-[(2,4-difluorophenyl)carbamoyl]amino]-N-[1-(3,4-dichlorophenyl)-3-phenylpyrazol-5-yl]acetamide?
2-[butyl-[(2,4-difluorophenyl)carbamoyl]amino]-N-[1-(3,4-dichlorophenyl)-3-phenylpyrazol-5-yl]acetamide has a molecular weight of 572.44 g/mol, XLogP of 7.40, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[butyl-[(2,4-difluorophenyl)carbamoyl]amino]-N-[1-(3,4-dichlorophenyl)-3-phenylpyrazol-5-yl]acetamide is sourced from PubChem (CID 3376227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).