2-[(2,4-difluorophenyl)carbamoyl-propylamino]-N-[3-methyl-1-(2-methylphenyl)-4-phenylpyrazol-5-yl]acetamide

C29H29F2N5O2 — CID 4012735

IUPAC2-[(2,4-difluorophenyl)carbamoyl-propylamino]-N-[3-methyl-1-(2-methylphenyl)-4-phenylpyrazol-5-yl]acetamide
SMILESCCCN(CC(=O)Nc1c(-c2ccccc2)c(C)nn1-c1ccccc1C)C(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C29H29F2N5O2/c1-4-16-35(29(38)32-24-15-14-22(30)17-23(24)31)18-26(37)33-28-27(21-11-6-5-7-12-21)20(3)34-36(28)25-13-9-8-10-19(25)2/h5-15,17H,4,16,18H2,1-3H3,(H,32,38)(H,33,37)
InChIKeySROGUPWIBDULOB-UHFFFAOYSA-N
MW517.58 g/mol
LogP6.32
Rot. Bonds8

About 2-[(2,4-difluorophenyl)carbamoyl-propylamino]-N-[3-methyl-1-(2-methylphenyl)-4-phenylpyrazol-5-yl]acetamide

2-[(2,4-difluorophenyl)carbamoyl-propylamino]-N-[3-methyl-1-(2-methylphenyl)-4-phenylpyrazol-5-yl]acetamide (PubChem CID 4012735) has the molecular formula C29H29F2N5O2 and a molecular weight of 517.58 g/mol. Its IUPAC name is 2-[(2,4-difluorophenyl)carbamoyl-propylamino]-N-[3-methyl-1-(2-methylphenyl)-4-phenylpyrazol-5-yl]acetamide.

Molecular Properties

Compound Name2-[(2,4-difluorophenyl)carbamoyl-propylamino]-N-[3-methyl-1-(2-methylphenyl)-4-phenylpyrazol-5-yl]acetamide
PubChem CID4012735
Molecular FormulaC29H29F2N5O2
Molecular Weight517.58 g/mol
Exact Mass517.23
IUPAC Name2-[(2,4-difluorophenyl)carbamoyl-propylamino]-N-[3-methyl-1-(2-methylphenyl)-4-phenylpyrazol-5-yl]acetamide
SMILESCCCN(CC(=O)Nc1c(-c2ccccc2)c(C)nn1-c1ccccc1C)C(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C29H29F2N5O2/c1-4-16-35(29(38)32-24-15-14-22(30)17-23(24)31)18-26(37)33-28-27(21-11-6-5-7-12-21)20(3)34-36(28)25-13-9-8-10-19(25)2/h5-15,17H,4,16,18H2,1-3H3,(H,32,38)(H,33,37)
InChIKeySROGUPWIBDULOB-UHFFFAOYSA-N
XLogP6.32
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.58
LogP ≤ 56.32
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
2-[ethyl-[(2-ethylphenyl)carbamoyl]amino]-N-[3-methyl-1-(2-methylphenyl)-4-phenylpyrazol-5-yl]acetamide
CID 5141767
N-[2-[[3-methyl-1-(2-methylphenyl)-4-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-propylhexanamide
CID 42736766
2-[(2,4-dimethoxyphenyl)carbamoyl-ethylamino]-N-[3-methyl-1-(2-methylphenyl)-4-phenylpyrazol-5-yl]acetamide
CID 3964608
2-[(4-chlorophenyl)carbamoyl-ethylamino]-N-[3-methyl-1-(2-methylphenyl)-4-phenylpyrazol-5-yl]acetamide
CID 4994459
N,4-diethyl-N-[2-[[3-methyl-1-(2-methylphenyl)-4-phenylpyrazol-5-yl]amino]-2-oxoethyl]benzamide
CID 4690976
N-[1-(4-chlorophenyl)-3-phenylpyrazol-5-yl]-2-[(2,4-difluorophenyl)carbamoyl-propylamino]acetamide
CID 4587555
N-[3-methyl-1-(2-methylphenyl)-4-phenylpyrazol-5-yl]-2-[(4-methylphenyl)sulfonyl-propylamino]acetamide
CID 3348155
2-[(3-cyanophenyl)carbamoyl-ethylamino]-N-[3-methyl-1-(2-methylphenyl)-4-phenylpyrazol-5-yl]acetamide
CID 42736028
2-[butyl-[(2,4-dichlorophenyl)carbamoyl]amino]-N-[3-methyl-1-(4-methylphenyl)-4-phenylpyrazol-5-yl]acetamide
CID 3948461
2-[tert-butylcarbamoyl(2-methylpropyl)amino]-N-[3-methyl-1-(2-methylphenyl)-4-phenylpyrazol-5-yl]acetamide
CID 3281222
2-[(4-methoxyphenyl)carbamoyl-propylamino]-N-[1-(4-methoxyphenyl)-3-methyl-4-phenylpyrazol-5-yl]acetamide
CID 3898476

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-difluorophenyl)carbamoyl-propylamino]-N-[3-methyl-1-(2-methylphenyl)-4-phenylpyrazol-5-yl]acetamide?
The IUPAC name of 2-[(2,4-difluorophenyl)carbamoyl-propylamino]-N-[3-methyl-1-(2-methylphenyl)-4-phenylpyrazol-5-yl]acetamide (CID 4012735) is 2-[(2,4-difluorophenyl)carbamoyl-propylamino]-N-[3-methyl-1-(2-methylphenyl)-4-phenylpyrazol-5-yl]acetamide.
What is the SMILES notation for 2-[(2,4-difluorophenyl)carbamoyl-propylamino]-N-[3-methyl-1-(2-methylphenyl)-4-phenylpyrazol-5-yl]acetamide?
The canonical SMILES for 2-[(2,4-difluorophenyl)carbamoyl-propylamino]-N-[3-methyl-1-(2-methylphenyl)-4-phenylpyrazol-5-yl]acetamide is CCCN(CC(=O)Nc1c(-c2ccccc2)c(C)nn1-c1ccccc1C)C(=O)Nc1ccc(F)cc1F.
What is the InChIKey of 2-[(2,4-difluorophenyl)carbamoyl-propylamino]-N-[3-methyl-1-(2-methylphenyl)-4-phenylpyrazol-5-yl]acetamide?
The InChIKey is SROGUPWIBDULOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F2N5O2/c1-4-16-35(29(38)32-24-15-14-22(30)17-23(24)31)18-26(37)33-28-27(21-11-6-5-7-12-21)20(3)34-36(28)25-13-9-8-10-19(25)2/h5-15,17H,4,16,18H2,1-3H3,(H,32,38)(H,33,37).
What are the key properties of 2-[(2,4-difluorophenyl)carbamoyl-propylamino]-N-[3-methyl-1-(2-methylphenyl)-4-phenylpyrazol-5-yl]acetamide?
2-[(2,4-difluorophenyl)carbamoyl-propylamino]-N-[3-methyl-1-(2-methylphenyl)-4-phenylpyrazol-5-yl]acetamide has a molecular weight of 517.58 g/mol, XLogP of 6.32, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-difluorophenyl)carbamoyl-propylamino]-N-[3-methyl-1-(2-methylphenyl)-4-phenylpyrazol-5-yl]acetamide is sourced from PubChem (CID 4012735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).