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

C21H25F2N5O5 — CID 68895804

IUPACbutyl 1-carbamoyl-5-[2-[[2-(3,5-difluorophenyl)acetyl]amino]butanoylamino]pyrazole-3-carboxylate
SMILESCCCCOC(=O)c1cc(NC(=O)C(CC)NC(=O)Cc2cc(F)cc(F)c2)n(C(N)=O)n1
InChIInChI=1S/C21H25F2N5O5/c1-3-5-6-33-20(31)16-11-17(28(27-16)21(24)32)26-19(30)15(4-2)25-18(29)9-12-7-13(22)10-14(23)8-12/h7-8,10-11,15H,3-6,9H2,1-2H3,(H2,24,32)(H,25,29)(H,26,30)
InChIKeyVWDVBVXPTJGDDH-UHFFFAOYSA-N
MW465.46 g/mol
LogP2.12
Rot. Bonds10

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

butyl 1-carbamoyl-5-[2-[[2-(3,5-difluorophenyl)acetyl]amino]butanoylamino]pyrazole-3-carboxylate (PubChem CID 68895804) has the molecular formula C21H25F2N5O5 and a molecular weight of 465.46 g/mol. Its IUPAC name is butyl 1-carbamoyl-5-[2-[[2-(3,5-difluorophenyl)acetyl]amino]butanoylamino]pyrazole-3-carboxylate.

Molecular Properties

Compound Namebutyl 1-carbamoyl-5-[2-[[2-(3,5-difluorophenyl)acetyl]amino]butanoylamino]pyrazole-3-carboxylate
PubChem CID68895804
Molecular FormulaC21H25F2N5O5
Molecular Weight465.46 g/mol
Exact Mass465.18
IUPAC Namebutyl 1-carbamoyl-5-[2-[[2-(3,5-difluorophenyl)acetyl]amino]butanoylamino]pyrazole-3-carboxylate
SMILESCCCCOC(=O)c1cc(NC(=O)C(CC)NC(=O)Cc2cc(F)cc(F)c2)n(C(N)=O)n1
InChIInChI=1S/C21H25F2N5O5/c1-3-5-6-33-20(31)16-11-17(28(27-16)21(24)32)26-19(30)15(4-2)25-18(29)9-12-7-13(22)10-14(23)8-12/h7-8,10-11,15H,3-6,9H2,1-2H3,(H2,24,32)(H,25,29)(H,26,30)
InChIKeyVWDVBVXPTJGDDH-UHFFFAOYSA-N
XLogP2.12
TPSA145.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.46
LogP ≤ 52.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

US10323022, Example 121
CID 71015396
US10323022, Example 291
CID 71015460
US10323022, Example 381
CID 71041432
ethyl 5-amino-1-(2-fluorobenzyl)-1H-pyrazole-3-carboxylate
CID 11391384
2-[5-[(4-Fluorobenzoyl)amino]-3-methylpyrazol-1-yl]ethyl 4-fluorobenzoate
CID 2320426
methyl 4-({[1-(2-ethoxy-2-oxoethyl)-5-methyl-1H-pyrazol-3-yl]amino}carbonyl)benzoate
CID 6458805
Ethyl 1-[(3-fluorophenyl)carbamoyl]-2-phenyl-2,3-dihydroimidazo[2,1-e]pyrazole-6-carboxylate
CID 137634289
Ethyl 1-[(4-fluorophenyl)carbamoyl]-2-phenyl-2,3-dihydroimidazo[2,1-e]pyrazole-6-carboxylate
CID 137636040
Ethyl 5-[(4-fluorophenyl)carbamoylamino]-1-(2-hydroxy-2-phenylethyl)pyrazole-3-carboxylate
CID 137639960
Ethyl 2-phenyl-1-[[3-(trifluoromethyl)phenyl]carbamoyl]-2,3-dihydroimidazo[2,1-e]pyrazole-6-carboxylate
CID 137641713
Ethyl 1-[(2-fluorophenyl)carbamoyl]-2-phenyl-2,3-dihydroimidazo[2,1-e]pyrazole-6-carboxylate
CID 137642005
Ethyl 5-[(3-fluorophenyl)carbamoylamino]-1-(2-hydroxy-2-phenylethyl)pyrazole-3-carboxylate
CID 137659956

Frequently Asked Questions

What is the IUPAC name of butyl 1-carbamoyl-5-[2-[[2-(3,5-difluorophenyl)acetyl]amino]butanoylamino]pyrazole-3-carboxylate?
The IUPAC name of butyl 1-carbamoyl-5-[2-[[2-(3,5-difluorophenyl)acetyl]amino]butanoylamino]pyrazole-3-carboxylate (CID 68895804) is butyl 1-carbamoyl-5-[2-[[2-(3,5-difluorophenyl)acetyl]amino]butanoylamino]pyrazole-3-carboxylate.
What is the SMILES notation for butyl 1-carbamoyl-5-[2-[[2-(3,5-difluorophenyl)acetyl]amino]butanoylamino]pyrazole-3-carboxylate?
The canonical SMILES for butyl 1-carbamoyl-5-[2-[[2-(3,5-difluorophenyl)acetyl]amino]butanoylamino]pyrazole-3-carboxylate is CCCCOC(=O)c1cc(NC(=O)C(CC)NC(=O)Cc2cc(F)cc(F)c2)n(C(N)=O)n1.
What is the InChIKey of butyl 1-carbamoyl-5-[2-[[2-(3,5-difluorophenyl)acetyl]amino]butanoylamino]pyrazole-3-carboxylate?
The InChIKey is VWDVBVXPTJGDDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F2N5O5/c1-3-5-6-33-20(31)16-11-17(28(27-16)21(24)32)26-19(30)15(4-2)25-18(29)9-12-7-13(22)10-14(23)8-12/h7-8,10-11,15H,3-6,9H2,1-2H3,(H2,24,32)(H,25,29)(H,26,30).
What are the key properties of butyl 1-carbamoyl-5-[2-[[2-(3,5-difluorophenyl)acetyl]amino]butanoylamino]pyrazole-3-carboxylate?
butyl 1-carbamoyl-5-[2-[[2-(3,5-difluorophenyl)acetyl]amino]butanoylamino]pyrazole-3-carboxylate has a molecular weight of 465.46 g/mol, XLogP of 2.12, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 1-carbamoyl-5-[2-[[2-(3,5-difluorophenyl)acetyl]amino]butanoylamino]pyrazole-3-carboxylate is sourced from PubChem (CID 68895804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).