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

C19H21F2N5O5 — CID 68896870

IUPACethyl 1-carbamoyl-5-[2-[[2-(3,5-difluorophenyl)acetyl]amino]butanoylamino]pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(NC(=O)C(CC)NC(=O)Cc2cc(F)cc(F)c2)n(C(N)=O)n1
InChIInChI=1S/C19H21F2N5O5/c1-3-13(23-16(27)7-10-5-11(20)8-12(21)6-10)17(28)24-15-9-14(18(29)31-4-2)25-26(15)19(22)30/h5-6,8-9,13H,3-4,7H2,1-2H3,(H2,22,30)(H,23,27)(H,24,28)
InChIKeyJRFHATIUOMQSGC-UHFFFAOYSA-N
MW437.40 g/mol
LogP1.34
Rot. Bonds8

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

ethyl 1-carbamoyl-5-[2-[[2-(3,5-difluorophenyl)acetyl]amino]butanoylamino]pyrazole-3-carboxylate (PubChem CID 68896870) has the molecular formula C19H21F2N5O5 and a molecular weight of 437.40 g/mol. Its IUPAC name is ethyl 1-carbamoyl-5-[2-[[2-(3,5-difluorophenyl)acetyl]amino]butanoylamino]pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-carbamoyl-5-[2-[[2-(3,5-difluorophenyl)acetyl]amino]butanoylamino]pyrazole-3-carboxylate
PubChem CID68896870
Molecular FormulaC19H21F2N5O5
Molecular Weight437.40 g/mol
Exact Mass437.15
IUPAC Nameethyl 1-carbamoyl-5-[2-[[2-(3,5-difluorophenyl)acetyl]amino]butanoylamino]pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(NC(=O)C(CC)NC(=O)Cc2cc(F)cc(F)c2)n(C(N)=O)n1
InChIInChI=1S/C19H21F2N5O5/c1-3-13(23-16(27)7-10-5-11(20)8-12(21)6-10)17(28)24-15-9-14(18(29)31-4-2)25-26(15)19(22)30/h5-6,8-9,13H,3-4,7H2,1-2H3,(H2,22,30)(H,23,27)(H,24,28)
InChIKeyJRFHATIUOMQSGC-UHFFFAOYSA-N
XLogP1.34
TPSA145.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.40
LogP ≤ 51.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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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 ethyl 1-carbamoyl-5-[2-[[2-(3,5-difluorophenyl)acetyl]amino]butanoylamino]pyrazole-3-carboxylate?
The IUPAC name of ethyl 1-carbamoyl-5-[2-[[2-(3,5-difluorophenyl)acetyl]amino]butanoylamino]pyrazole-3-carboxylate (CID 68896870) is ethyl 1-carbamoyl-5-[2-[[2-(3,5-difluorophenyl)acetyl]amino]butanoylamino]pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 1-carbamoyl-5-[2-[[2-(3,5-difluorophenyl)acetyl]amino]butanoylamino]pyrazole-3-carboxylate?
The canonical SMILES for ethyl 1-carbamoyl-5-[2-[[2-(3,5-difluorophenyl)acetyl]amino]butanoylamino]pyrazole-3-carboxylate is CCOC(=O)c1cc(NC(=O)C(CC)NC(=O)Cc2cc(F)cc(F)c2)n(C(N)=O)n1.
What is the InChIKey of ethyl 1-carbamoyl-5-[2-[[2-(3,5-difluorophenyl)acetyl]amino]butanoylamino]pyrazole-3-carboxylate?
The InChIKey is JRFHATIUOMQSGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F2N5O5/c1-3-13(23-16(27)7-10-5-11(20)8-12(21)6-10)17(28)24-15-9-14(18(29)31-4-2)25-26(15)19(22)30/h5-6,8-9,13H,3-4,7H2,1-2H3,(H2,22,30)(H,23,27)(H,24,28).
What are the key properties of ethyl 1-carbamoyl-5-[2-[[2-(3,5-difluorophenyl)acetyl]amino]butanoylamino]pyrazole-3-carboxylate?
ethyl 1-carbamoyl-5-[2-[[2-(3,5-difluorophenyl)acetyl]amino]butanoylamino]pyrazole-3-carboxylate has a molecular weight of 437.40 g/mol, XLogP of 1.34, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-carbamoyl-5-[2-[[2-(3,5-difluorophenyl)acetyl]amino]butanoylamino]pyrazole-3-carboxylate is sourced from PubChem (CID 68896870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).