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

C21H25F2N5O5 — CID 68896928

IUPACbutan-2-yl 1-carbamoyl-5-[2-[[2-(3,5-difluorophenyl)acetyl]amino]butanoylamino]pyrazole-3-carboxylate
SMILESCCC(C)OC(=O)c1cc(NC(=O)C(CC)NC(=O)Cc2cc(F)cc(F)c2)n(C(N)=O)n1
InChIInChI=1S/C21H25F2N5O5/c1-4-11(3)33-20(31)16-10-17(28(27-16)21(24)32)26-19(30)15(5-2)25-18(29)8-12-6-13(22)9-14(23)7-12/h6-7,9-11,15H,4-5,8H2,1-3H3,(H2,24,32)(H,25,29)(H,26,30)
InChIKeyAILQZJCWAHSOLP-UHFFFAOYSA-N
MW465.46 g/mol
LogP2.12
Rot. Bonds9

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

butan-2-yl 1-carbamoyl-5-[2-[[2-(3,5-difluorophenyl)acetyl]amino]butanoylamino]pyrazole-3-carboxylate (PubChem CID 68896928) has the molecular formula C21H25F2N5O5 and a molecular weight of 465.46 g/mol. Its IUPAC name is butan-2-yl 1-carbamoyl-5-[2-[[2-(3,5-difluorophenyl)acetyl]amino]butanoylamino]pyrazole-3-carboxylate.

Molecular Properties

Compound Namebutan-2-yl 1-carbamoyl-5-[2-[[2-(3,5-difluorophenyl)acetyl]amino]butanoylamino]pyrazole-3-carboxylate
PubChem CID68896928
Molecular FormulaC21H25F2N5O5
Molecular Weight465.46 g/mol
Exact Mass465.18
IUPAC Namebutan-2-yl 1-carbamoyl-5-[2-[[2-(3,5-difluorophenyl)acetyl]amino]butanoylamino]pyrazole-3-carboxylate
SMILESCCC(C)OC(=O)c1cc(NC(=O)C(CC)NC(=O)Cc2cc(F)cc(F)c2)n(C(N)=O)n1
InChIInChI=1S/C21H25F2N5O5/c1-4-11(3)33-20(31)16-10-17(28(27-16)21(24)32)26-19(30)15(5-2)25-18(29)8-12-6-13(22)9-14(23)7-12/h6-7,9-11,15H,4-5,8H2,1-3H3,(H2,24,32)(H,25,29)(H,26,30)
InChIKeyAILQZJCWAHSOLP-UHFFFAOYSA-N
XLogP2.12
TPSA145.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
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

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

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Related Compounds

US10323022, Example 291
CID 71015460
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CID 137639960
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CID 137641713
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CID 137642005
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CID 154637010
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CID 2883968
Ethyl 5-[(2-fluorophenyl)carbamoylamino]-1-(2-hydroxy-2-phenylethyl)pyrazole-3-carboxylate
CID 137642527
ethyl 2-[[1-[2-[[(1S,2S)-2-benzyloxycyclohexyl]amino]-2-oxo-ethyl]-5-[[(1S,2S)-2-benzyloxycyclohexyl]carbamoyl]pyrazol-3-yl]carbamoylamino]acetate
CID 16074279

Frequently Asked Questions

What is the IUPAC name of butan-2-yl 1-carbamoyl-5-[2-[[2-(3,5-difluorophenyl)acetyl]amino]butanoylamino]pyrazole-3-carboxylate?
The IUPAC name of butan-2-yl 1-carbamoyl-5-[2-[[2-(3,5-difluorophenyl)acetyl]amino]butanoylamino]pyrazole-3-carboxylate (CID 68896928) is butan-2-yl 1-carbamoyl-5-[2-[[2-(3,5-difluorophenyl)acetyl]amino]butanoylamino]pyrazole-3-carboxylate.
What is the SMILES notation for butan-2-yl 1-carbamoyl-5-[2-[[2-(3,5-difluorophenyl)acetyl]amino]butanoylamino]pyrazole-3-carboxylate?
The canonical SMILES for butan-2-yl 1-carbamoyl-5-[2-[[2-(3,5-difluorophenyl)acetyl]amino]butanoylamino]pyrazole-3-carboxylate is CCC(C)OC(=O)c1cc(NC(=O)C(CC)NC(=O)Cc2cc(F)cc(F)c2)n(C(N)=O)n1.
What is the InChIKey of butan-2-yl 1-carbamoyl-5-[2-[[2-(3,5-difluorophenyl)acetyl]amino]butanoylamino]pyrazole-3-carboxylate?
The InChIKey is AILQZJCWAHSOLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F2N5O5/c1-4-11(3)33-20(31)16-10-17(28(27-16)21(24)32)26-19(30)15(5-2)25-18(29)8-12-6-13(22)9-14(23)7-12/h6-7,9-11,15H,4-5,8H2,1-3H3,(H2,24,32)(H,25,29)(H,26,30).
What are the key properties of butan-2-yl 1-carbamoyl-5-[2-[[2-(3,5-difluorophenyl)acetyl]amino]butanoylamino]pyrazole-3-carboxylate?
butan-2-yl 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, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl 1-carbamoyl-5-[2-[[2-(3,5-difluorophenyl)acetyl]amino]butanoylamino]pyrazole-3-carboxylate is sourced from PubChem (CID 68896928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).