2-[(3-chloro-4-fluorophenyl)carbamoyl-propylamino]-N-[1-(2,4-dimethylphenyl)-3-phenylpyrazol-5-yl]acetamide

C29H29ClFN5O2 — CID 3965940

IUPAC2-[(3-chloro-4-fluorophenyl)carbamoyl-propylamino]-N-[1-(2,4-dimethylphenyl)-3-phenylpyrazol-5-yl]acetamide
SMILESCCCN(CC(=O)Nc1cc(-c2ccccc2)nn1-c1ccc(C)cc1C)C(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C29H29ClFN5O2/c1-4-14-35(29(38)32-22-11-12-24(31)23(30)16-22)18-28(37)33-27-17-25(21-8-6-5-7-9-21)34-36(27)26-13-10-19(2)15-20(26)3/h5-13,15-17H,4,14,18H2,1-3H3,(H,32,38)(H,33,37)
InChIKeyBBCTYPKXBOENCY-UHFFFAOYSA-N
MW534.04 g/mol
LogP6.83
Rot. Bonds8

About 2-[(3-chloro-4-fluorophenyl)carbamoyl-propylamino]-N-[1-(2,4-dimethylphenyl)-3-phenylpyrazol-5-yl]acetamide

2-[(3-chloro-4-fluorophenyl)carbamoyl-propylamino]-N-[1-(2,4-dimethylphenyl)-3-phenylpyrazol-5-yl]acetamide (PubChem CID 3965940) has the molecular formula C29H29ClFN5O2 and a molecular weight of 534.04 g/mol. Its IUPAC name is 2-[(3-chloro-4-fluorophenyl)carbamoyl-propylamino]-N-[1-(2,4-dimethylphenyl)-3-phenylpyrazol-5-yl]acetamide.

Molecular Properties

Compound Name2-[(3-chloro-4-fluorophenyl)carbamoyl-propylamino]-N-[1-(2,4-dimethylphenyl)-3-phenylpyrazol-5-yl]acetamide
PubChem CID3965940
Molecular FormulaC29H29ClFN5O2
Molecular Weight534.04 g/mol
Exact Mass533.20
IUPAC Name2-[(3-chloro-4-fluorophenyl)carbamoyl-propylamino]-N-[1-(2,4-dimethylphenyl)-3-phenylpyrazol-5-yl]acetamide
SMILESCCCN(CC(=O)Nc1cc(-c2ccccc2)nn1-c1ccc(C)cc1C)C(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C29H29ClFN5O2/c1-4-14-35(29(38)32-22-11-12-24(31)23(30)16-22)18-28(37)33-27-17-25(21-8-6-5-7-9-21)34-36(27)26-13-10-19(2)15-20(26)3/h5-13,15-17H,4,14,18H2,1-3H3,(H,32,38)(H,33,37)
InChIKeyBBCTYPKXBOENCY-UHFFFAOYSA-N
XLogP6.83
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.04
LogP ≤ 56.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2,3-dimethylphenyl)carbamoyl-propylamino]-N-[1-(2,4-dimethylphenyl)-3-phenylpyrazol-5-yl]acetamide
CID 5176068
N-[2-[[1-(2,4-dimethylphenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-propylbutanamide
CID 42733696
2-[butyl-[(2,3-dichlorophenyl)carbamoyl]amino]-N-[1-(2,4-dimethylphenyl)-3-phenylpyrazol-5-yl]acetamide
CID 4303891
2-[(4-chlorophenyl)carbamoyl-propylamino]-N-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]acetamide
CID 4216356
2-[(2,6-dichlorophenyl)carbamoyl-(2-methylpropyl)amino]-N-[1-(2,4-dimethylphenyl)-3-phenylpyrazol-5-yl]acetamide
CID 3682849
N-[1-(4-chlorophenyl)-3-phenylpyrazol-5-yl]-2-[(2,4-difluorophenyl)carbamoyl-propylamino]acetamide
CID 4587555
N-[1-(4-chlorophenyl)-3-phenylpyrazol-5-yl]-2-[(3,5-dimethoxyphenyl)carbamoyl-propylamino]acetamide
CID 3334768
N-[1-(4-chlorophenyl)-3-phenylpyrazol-5-yl]-2-[ethylcarbamoyl(propyl)amino]acetamide
CID 42732017
N-[2-[[1-(2-chlorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-2-methyl-N-propylpropanamide
CID 42740904
N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-2-[(3-chloro-4-methylphenyl)carbamoyl-propylamino]acetamide
CID 4563082
N-[1-(2-chlorophenyl)-3-phenylpyrazol-5-yl]-2-[dimethylcarbamoyl(propyl)amino]acetamide
CID 42740918
2-[butyl-[(3-chloro-4-fluorophenyl)carbamoyl]amino]-N-[3-methyl-1-(4-methylphenyl)-4-phenylpyrazol-5-yl]acetamide
CID 4012640

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-4-fluorophenyl)carbamoyl-propylamino]-N-[1-(2,4-dimethylphenyl)-3-phenylpyrazol-5-yl]acetamide?
The IUPAC name of 2-[(3-chloro-4-fluorophenyl)carbamoyl-propylamino]-N-[1-(2,4-dimethylphenyl)-3-phenylpyrazol-5-yl]acetamide (CID 3965940) is 2-[(3-chloro-4-fluorophenyl)carbamoyl-propylamino]-N-[1-(2,4-dimethylphenyl)-3-phenylpyrazol-5-yl]acetamide.
What is the SMILES notation for 2-[(3-chloro-4-fluorophenyl)carbamoyl-propylamino]-N-[1-(2,4-dimethylphenyl)-3-phenylpyrazol-5-yl]acetamide?
The canonical SMILES for 2-[(3-chloro-4-fluorophenyl)carbamoyl-propylamino]-N-[1-(2,4-dimethylphenyl)-3-phenylpyrazol-5-yl]acetamide is CCCN(CC(=O)Nc1cc(-c2ccccc2)nn1-c1ccc(C)cc1C)C(=O)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of 2-[(3-chloro-4-fluorophenyl)carbamoyl-propylamino]-N-[1-(2,4-dimethylphenyl)-3-phenylpyrazol-5-yl]acetamide?
The InChIKey is BBCTYPKXBOENCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClFN5O2/c1-4-14-35(29(38)32-22-11-12-24(31)23(30)16-22)18-28(37)33-27-17-25(21-8-6-5-7-9-21)34-36(27)26-13-10-19(2)15-20(26)3/h5-13,15-17H,4,14,18H2,1-3H3,(H,32,38)(H,33,37).
What are the key properties of 2-[(3-chloro-4-fluorophenyl)carbamoyl-propylamino]-N-[1-(2,4-dimethylphenyl)-3-phenylpyrazol-5-yl]acetamide?
2-[(3-chloro-4-fluorophenyl)carbamoyl-propylamino]-N-[1-(2,4-dimethylphenyl)-3-phenylpyrazol-5-yl]acetamide has a molecular weight of 534.04 g/mol, XLogP of 6.83, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-4-fluorophenyl)carbamoyl-propylamino]-N-[1-(2,4-dimethylphenyl)-3-phenylpyrazol-5-yl]acetamide is sourced from PubChem (CID 3965940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).