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

C24H23F2N5O5 — CID 68897250

IUPACbenzyl 1-carbamoyl-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)nn1C(N)=O
InChIInChI=1S/C24H23F2N5O5/c1-2-18(28-21(32)10-15-8-16(25)11-17(26)9-15)22(33)29-20-12-19(30-31(20)24(27)35)23(34)36-13-14-6-4-3-5-7-14/h3-9,11-12,18H,2,10,13H2,1H3,(H2,27,35)(H,28,32)(H,29,33)
InChIKeyVBYGFLVWLPMWJM-UHFFFAOYSA-N
MW499.47 g/mol
LogP2.52
Rot. Bonds9

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

benzyl 1-carbamoyl-5-[2-[[2-(3,5-difluorophenyl)acetyl]amino]butanoylamino]pyrazole-3-carboxylate (PubChem CID 68897250) has the molecular formula C24H23F2N5O5 and a molecular weight of 499.47 g/mol. Its IUPAC name is benzyl 1-carbamoyl-5-[2-[[2-(3,5-difluorophenyl)acetyl]amino]butanoylamino]pyrazole-3-carboxylate.

Molecular Properties

Compound Namebenzyl 1-carbamoyl-5-[2-[[2-(3,5-difluorophenyl)acetyl]amino]butanoylamino]pyrazole-3-carboxylate
PubChem CID68897250
Molecular FormulaC24H23F2N5O5
Molecular Weight499.47 g/mol
Exact Mass499.17
IUPAC Namebenzyl 1-carbamoyl-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)nn1C(N)=O
InChIInChI=1S/C24H23F2N5O5/c1-2-18(28-21(32)10-15-8-16(25)11-17(26)9-15)22(33)29-20-12-19(30-31(20)24(27)35)23(34)36-13-14-6-4-3-5-7-14/h3-9,11-12,18H,2,10,13H2,1H3,(H2,27,35)(H,28,32)(H,29,33)
InChIKeyVBYGFLVWLPMWJM-UHFFFAOYSA-N
XLogP2.52
TPSA145.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.47
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of benzyl 1-carbamoyl-5-[2-[[2-(3,5-difluorophenyl)acetyl]amino]butanoylamino]pyrazole-3-carboxylate?
The IUPAC name of benzyl 1-carbamoyl-5-[2-[[2-(3,5-difluorophenyl)acetyl]amino]butanoylamino]pyrazole-3-carboxylate (CID 68897250) is benzyl 1-carbamoyl-5-[2-[[2-(3,5-difluorophenyl)acetyl]amino]butanoylamino]pyrazole-3-carboxylate.
What is the SMILES notation for benzyl 1-carbamoyl-5-[2-[[2-(3,5-difluorophenyl)acetyl]amino]butanoylamino]pyrazole-3-carboxylate?
The canonical SMILES for benzyl 1-carbamoyl-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)nn1C(N)=O.
What is the InChIKey of benzyl 1-carbamoyl-5-[2-[[2-(3,5-difluorophenyl)acetyl]amino]butanoylamino]pyrazole-3-carboxylate?
The InChIKey is VBYGFLVWLPMWJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F2N5O5/c1-2-18(28-21(32)10-15-8-16(25)11-17(26)9-15)22(33)29-20-12-19(30-31(20)24(27)35)23(34)36-13-14-6-4-3-5-7-14/h3-9,11-12,18H,2,10,13H2,1H3,(H2,27,35)(H,28,32)(H,29,33).
What are the key properties of benzyl 1-carbamoyl-5-[2-[[2-(3,5-difluorophenyl)acetyl]amino]butanoylamino]pyrazole-3-carboxylate?
benzyl 1-carbamoyl-5-[2-[[2-(3,5-difluorophenyl)acetyl]amino]butanoylamino]pyrazole-3-carboxylate has a molecular weight of 499.47 g/mol, XLogP of 2.52, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 1-carbamoyl-5-[2-[[2-(3,5-difluorophenyl)acetyl]amino]butanoylamino]pyrazole-3-carboxylate is sourced from PubChem (CID 68897250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).