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

C21H23F2N5O5 — CID 68897636

IUPACcyclopropylmethyl 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)OCC2CC2)nn1C(N)=O
InChIInChI=1S/C21H23F2N5O5/c1-2-15(25-18(29)7-12-5-13(22)8-14(23)6-12)19(30)26-17-9-16(27-28(17)21(24)32)20(31)33-10-11-3-4-11/h5-6,8-9,11,15H,2-4,7,10H2,1H3,(H2,24,32)(H,25,29)(H,26,30)
InChIKeyUEVZSQKQFAKFJL-UHFFFAOYSA-N
MW463.44 g/mol
LogP1.73
Rot. Bonds9

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

cyclopropylmethyl 1-carbamoyl-5-[2-[[2-(3,5-difluorophenyl)acetyl]amino]butanoylamino]pyrazole-3-carboxylate (PubChem CID 68897636) has the molecular formula C21H23F2N5O5 and a molecular weight of 463.44 g/mol. Its IUPAC name is cyclopropylmethyl 1-carbamoyl-5-[2-[[2-(3,5-difluorophenyl)acetyl]amino]butanoylamino]pyrazole-3-carboxylate.

Molecular Properties

Compound Namecyclopropylmethyl 1-carbamoyl-5-[2-[[2-(3,5-difluorophenyl)acetyl]amino]butanoylamino]pyrazole-3-carboxylate
PubChem CID68897636
Molecular FormulaC21H23F2N5O5
Molecular Weight463.44 g/mol
Exact Mass463.17
IUPAC Namecyclopropylmethyl 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)OCC2CC2)nn1C(N)=O
InChIInChI=1S/C21H23F2N5O5/c1-2-15(25-18(29)7-12-5-13(22)8-14(23)6-12)19(30)26-17-9-16(27-28(17)21(24)32)20(31)33-10-11-3-4-11/h5-6,8-9,11,15H,2-4,7,10H2,1H3,(H2,24,32)(H,25,29)(H,26,30)
InChIKeyUEVZSQKQFAKFJL-UHFFFAOYSA-N
XLogP1.73
TPSA145.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.44
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of cyclopropylmethyl 1-carbamoyl-5-[2-[[2-(3,5-difluorophenyl)acetyl]amino]butanoylamino]pyrazole-3-carboxylate?
The IUPAC name of cyclopropylmethyl 1-carbamoyl-5-[2-[[2-(3,5-difluorophenyl)acetyl]amino]butanoylamino]pyrazole-3-carboxylate (CID 68897636) is cyclopropylmethyl 1-carbamoyl-5-[2-[[2-(3,5-difluorophenyl)acetyl]amino]butanoylamino]pyrazole-3-carboxylate.
What is the SMILES notation for cyclopropylmethyl 1-carbamoyl-5-[2-[[2-(3,5-difluorophenyl)acetyl]amino]butanoylamino]pyrazole-3-carboxylate?
The canonical SMILES for cyclopropylmethyl 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)OCC2CC2)nn1C(N)=O.
What is the InChIKey of cyclopropylmethyl 1-carbamoyl-5-[2-[[2-(3,5-difluorophenyl)acetyl]amino]butanoylamino]pyrazole-3-carboxylate?
The InChIKey is UEVZSQKQFAKFJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2N5O5/c1-2-15(25-18(29)7-12-5-13(22)8-14(23)6-12)19(30)26-17-9-16(27-28(17)21(24)32)20(31)33-10-11-3-4-11/h5-6,8-9,11,15H,2-4,7,10H2,1H3,(H2,24,32)(H,25,29)(H,26,30).
What are the key properties of cyclopropylmethyl 1-carbamoyl-5-[2-[[2-(3,5-difluorophenyl)acetyl]amino]butanoylamino]pyrazole-3-carboxylate?
cyclopropylmethyl 1-carbamoyl-5-[2-[[2-(3,5-difluorophenyl)acetyl]amino]butanoylamino]pyrazole-3-carboxylate has a molecular weight of 463.44 g/mol, XLogP of 1.73, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropylmethyl 1-carbamoyl-5-[2-[[2-(3,5-difluorophenyl)acetyl]amino]butanoylamino]pyrazole-3-carboxylate is sourced from PubChem (CID 68897636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).