benzyl 1-(2-amino-2-oxoethyl)-5-[2-[[2-(3,5-difluorophenyl)acetyl]amino]butanoylamino]pyrazole-3-carboxylate

C25H25F2N5O5 — CID 68895348

IUPACbenzyl 1-(2-amino-2-oxoethyl)-5-[2-[[2-(3,5-difluorophenyl)acetyl]amino]butanoylamino]pyrazole-3-carboxylate
SMILESCCC(NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1cc(C(=O)OCc2ccccc2)nn1CC(N)=O
InChIInChI=1S/C25H25F2N5O5/c1-2-19(29-23(34)10-16-8-17(26)11-18(27)9-16)24(35)30-22-12-20(31-32(22)13-21(28)33)25(36)37-14-15-6-4-3-5-7-15/h3-9,11-12,19H,2,10,13-14H2,1H3,(H2,28,33)(H,29,34)(H,30,35)
InChIKeyDHFDYZLHFNKCQQ-UHFFFAOYSA-N
MW513.50 g/mol
LogP2.08
Rot. Bonds11

About benzyl 1-(2-amino-2-oxoethyl)-5-[2-[[2-(3,5-difluorophenyl)acetyl]amino]butanoylamino]pyrazole-3-carboxylate

benzyl 1-(2-amino-2-oxoethyl)-5-[2-[[2-(3,5-difluorophenyl)acetyl]amino]butanoylamino]pyrazole-3-carboxylate (PubChem CID 68895348) has the molecular formula C25H25F2N5O5 and a molecular weight of 513.50 g/mol. Its IUPAC name is benzyl 1-(2-amino-2-oxoethyl)-5-[2-[[2-(3,5-difluorophenyl)acetyl]amino]butanoylamino]pyrazole-3-carboxylate.

Molecular Properties

Compound Namebenzyl 1-(2-amino-2-oxoethyl)-5-[2-[[2-(3,5-difluorophenyl)acetyl]amino]butanoylamino]pyrazole-3-carboxylate
PubChem CID68895348
Molecular FormulaC25H25F2N5O5
Molecular Weight513.50 g/mol
Exact Mass513.18
IUPAC Namebenzyl 1-(2-amino-2-oxoethyl)-5-[2-[[2-(3,5-difluorophenyl)acetyl]amino]butanoylamino]pyrazole-3-carboxylate
SMILESCCC(NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1cc(C(=O)OCc2ccccc2)nn1CC(N)=O
InChIInChI=1S/C25H25F2N5O5/c1-2-19(29-23(34)10-16-8-17(26)11-18(27)9-16)24(35)30-22-12-20(31-32(22)13-21(28)33)25(36)37-14-15-6-4-3-5-7-15/h3-9,11-12,19H,2,10,13-14H2,1H3,(H2,28,33)(H,29,34)(H,30,35)
InChIKeyDHFDYZLHFNKCQQ-UHFFFAOYSA-N
XLogP2.08
TPSA145.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.50
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze benzyl 1-(2-amino-2-oxoethyl)-5-[2-[[2-(3,5-difluorophenyl)acetyl]amino]butanoylamino]pyrazole-3-carboxylate with MolForge

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Related Compounds

1-[(4-Fluorophenyl)methyl]-5-[(4-methylbenzoyl)amino]pyrazole-3-carboxylic acid
CID 154636989
5-[(4-Methylbenzoyl)amino]-1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxylic acid
CID 154636998
Methyl 2-[[2-(1,3,4-trimethyl-6-oxopyrazolo[5,4-b]pyridin-7-yl)acetyl]amino]benzoate
CID 16026209
1-Benzyl-5-[(4-methylbenzoyl)amino]pyrazole-3-carboxylic acid
CID 168271053
1-[(3,4-Difluorophenyl)methyl]-5-[(4-methylbenzoyl)amino]pyrazole-3-carboxylic acid
CID 168276085
1-[(2-Fluorophenyl)methyl]-5-[(4-methylbenzoyl)amino]pyrazole-3-carboxylic acid
CID 168276760
5-[(4-Methylbenzoyl)amino]-1-[[2-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxylic acid
CID 168278836
5-[(4-Methylbenzoyl)amino]-1-[(3,4,5-trifluorophenyl)methyl]pyrazole-3-carboxylic acid
CID 168279771
5-[(4-Ethylbenzoyl)amino]-1-[(4-fluorophenyl)methyl]pyrazole-3-carboxylic acid
CID 168280360
5-[(4-Acetylbenzoyl)amino]-1-[(4-fluorophenyl)methyl]pyrazole-3-carboxylic acid
CID 168293389
1-[(3-Fluorophenyl)methyl]-5-[(4-methylbenzoyl)amino]pyrazole-3-carboxylic acid
CID 168293652
1-[(3,5-Difluorophenyl)methyl]-5-[(4-methylbenzoyl)amino]pyrazole-3-carboxylic acid
CID 168297588

Frequently Asked Questions

What is the IUPAC name of benzyl 1-(2-amino-2-oxoethyl)-5-[2-[[2-(3,5-difluorophenyl)acetyl]amino]butanoylamino]pyrazole-3-carboxylate?
The IUPAC name of benzyl 1-(2-amino-2-oxoethyl)-5-[2-[[2-(3,5-difluorophenyl)acetyl]amino]butanoylamino]pyrazole-3-carboxylate (CID 68895348) is benzyl 1-(2-amino-2-oxoethyl)-5-[2-[[2-(3,5-difluorophenyl)acetyl]amino]butanoylamino]pyrazole-3-carboxylate.
What is the SMILES notation for benzyl 1-(2-amino-2-oxoethyl)-5-[2-[[2-(3,5-difluorophenyl)acetyl]amino]butanoylamino]pyrazole-3-carboxylate?
The canonical SMILES for benzyl 1-(2-amino-2-oxoethyl)-5-[2-[[2-(3,5-difluorophenyl)acetyl]amino]butanoylamino]pyrazole-3-carboxylate is CCC(NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1cc(C(=O)OCc2ccccc2)nn1CC(N)=O.
What is the InChIKey of benzyl 1-(2-amino-2-oxoethyl)-5-[2-[[2-(3,5-difluorophenyl)acetyl]amino]butanoylamino]pyrazole-3-carboxylate?
The InChIKey is DHFDYZLHFNKCQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F2N5O5/c1-2-19(29-23(34)10-16-8-17(26)11-18(27)9-16)24(35)30-22-12-20(31-32(22)13-21(28)33)25(36)37-14-15-6-4-3-5-7-15/h3-9,11-12,19H,2,10,13-14H2,1H3,(H2,28,33)(H,29,34)(H,30,35).
What are the key properties of benzyl 1-(2-amino-2-oxoethyl)-5-[2-[[2-(3,5-difluorophenyl)acetyl]amino]butanoylamino]pyrazole-3-carboxylate?
benzyl 1-(2-amino-2-oxoethyl)-5-[2-[[2-(3,5-difluorophenyl)acetyl]amino]butanoylamino]pyrazole-3-carboxylate has a molecular weight of 513.50 g/mol, XLogP of 2.08, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 1-(2-amino-2-oxoethyl)-5-[2-[[2-(3,5-difluorophenyl)acetyl]amino]butanoylamino]pyrazole-3-carboxylate is sourced from PubChem (CID 68895348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).