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

C29H30FN5O3 — CID 5141768

IUPAC2-[(3,4-dimethylphenyl)carbamoyl-(2-methoxyethyl)amino]-N-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]acetamide
SMILESCOCCN(CC(=O)Nc1cc(-c2ccccc2)nn1-c1ccc(F)cc1)C(=O)Nc1ccc(C)c(C)c1
InChIInChI=1S/C29H30FN5O3/c1-20-9-12-24(17-21(20)2)31-29(37)34(15-16-38-3)19-28(36)32-27-18-26(22-7-5-4-6-8-22)33-35(27)25-13-10-23(30)11-14-25/h4-14,17-18H,15-16,19H2,1-3H3,(H,31,37)(H,32,36)
InChIKeyIOCGXKUNXIMYCK-UHFFFAOYSA-N
MW515.59 g/mol
LogP5.41
Rot. Bonds9

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

2-[(3,4-dimethylphenyl)carbamoyl-(2-methoxyethyl)amino]-N-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]acetamide (PubChem CID 5141768) has the molecular formula C29H30FN5O3 and a molecular weight of 515.59 g/mol. Its IUPAC name is 2-[(3,4-dimethylphenyl)carbamoyl-(2-methoxyethyl)amino]-N-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]acetamide.

Molecular Properties

Compound Name2-[(3,4-dimethylphenyl)carbamoyl-(2-methoxyethyl)amino]-N-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]acetamide
PubChem CID5141768
Molecular FormulaC29H30FN5O3
Molecular Weight515.59 g/mol
Exact Mass515.23
IUPAC Name2-[(3,4-dimethylphenyl)carbamoyl-(2-methoxyethyl)amino]-N-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]acetamide
SMILESCOCCN(CC(=O)Nc1cc(-c2ccccc2)nn1-c1ccc(F)cc1)C(=O)Nc1ccc(C)c(C)c1
InChIInChI=1S/C29H30FN5O3/c1-20-9-12-24(17-21(20)2)31-29(37)34(15-16-38-3)19-28(36)32-27-18-26(22-7-5-4-6-8-22)33-35(27)25-13-10-23(30)11-14-25/h4-14,17-18H,15-16,19H2,1-3H3,(H,31,37)(H,32,36)
InChIKeyIOCGXKUNXIMYCK-UHFFFAOYSA-N
XLogP5.41
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.59
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]-2-[2-methoxyethyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]acetamide
CID 3925787
2-[(2,3-dimethylphenyl)carbamoyl-propylamino]-N-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]acetamide
CID 5040656
2-[(4-chlorophenyl)carbamoyl-propylamino]-N-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]acetamide
CID 4216356
2-[ethyl-[(3-ethylphenyl)carbamoyl]amino]-N-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]acetamide
CID 1060992
N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-3,5-dimethoxy-N-(3-methoxypropyl)benzamide
CID 5175166
2-[(2-ethoxyphenyl)carbamoyl-propylamino]-N-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]acetamide
CID 3686030
4-chloro-N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-3-nitrobenzamide
CID 42736814
2-[(2,4-dimethoxyphenyl)carbamoyl-(3-methylbutyl)amino]-N-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]acetamide
CID 3891132
2-[(2-fluorophenyl)carbamoyl-pentylamino]-N-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]acetamide
CID 3491735
2-[ethyl-[(2-ethylphenyl)carbamoyl]amino]-N-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]acetamide
CID 3491737
N-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]-2-[phenylcarbamoyl(propan-2-yl)amino]acetamide
CID 42732765
N-[1-(4-chlorophenyl)-3-phenylpyrazol-5-yl]-2-[(3,5-dimethoxyphenyl)carbamoyl-propylamino]acetamide
CID 3334768

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethylphenyl)carbamoyl-(2-methoxyethyl)amino]-N-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]acetamide?
The IUPAC name of 2-[(3,4-dimethylphenyl)carbamoyl-(2-methoxyethyl)amino]-N-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]acetamide (CID 5141768) is 2-[(3,4-dimethylphenyl)carbamoyl-(2-methoxyethyl)amino]-N-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]acetamide.
What is the SMILES notation for 2-[(3,4-dimethylphenyl)carbamoyl-(2-methoxyethyl)amino]-N-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]acetamide?
The canonical SMILES for 2-[(3,4-dimethylphenyl)carbamoyl-(2-methoxyethyl)amino]-N-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]acetamide is COCCN(CC(=O)Nc1cc(-c2ccccc2)nn1-c1ccc(F)cc1)C(=O)Nc1ccc(C)c(C)c1.
What is the InChIKey of 2-[(3,4-dimethylphenyl)carbamoyl-(2-methoxyethyl)amino]-N-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]acetamide?
The InChIKey is IOCGXKUNXIMYCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FN5O3/c1-20-9-12-24(17-21(20)2)31-29(37)34(15-16-38-3)19-28(36)32-27-18-26(22-7-5-4-6-8-22)33-35(27)25-13-10-23(30)11-14-25/h4-14,17-18H,15-16,19H2,1-3H3,(H,31,37)(H,32,36).
What are the key properties of 2-[(3,4-dimethylphenyl)carbamoyl-(2-methoxyethyl)amino]-N-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]acetamide?
2-[(3,4-dimethylphenyl)carbamoyl-(2-methoxyethyl)amino]-N-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]acetamide has a molecular weight of 515.59 g/mol, XLogP of 5.41, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethylphenyl)carbamoyl-(2-methoxyethyl)amino]-N-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]acetamide is sourced from PubChem (CID 5141768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).