ethyl 5-[1-[3-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]buta-1,3-dienyl]-5-methylpyrazole-4-carbonyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylate

C28H30F2N6O3 — CID 123889100

IUPACethyl 5-[1-[3-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]buta-1,3-dienyl]-5-methylpyrazole-4-carbonyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylate
SMILESC=C(C=Cn1ncc(C(=O)N2CCn3ncc(C(=O)OCC)c3C2)c1C)N1CCCC1c1cc(F)ccc1F
InChIInChI=1S/C28H30F2N6O3/c1-4-39-28(38)23-16-32-36-13-12-33(17-26(23)36)27(37)22-15-31-35(19(22)3)11-9-18(2)34-10-5-6-25(34)21-14-20(29)7-8-24(21)30/h7-9,11,14-16,25H,2,4-6,10,12-13,17H2,1,3H3
InChIKeyUNFKTEYKJDIDDM-UHFFFAOYSA-N
MW536.58 g/mol
LogP4.32
Rot. Bonds7

About ethyl 5-[1-[3-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]buta-1,3-dienyl]-5-methylpyrazole-4-carbonyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylate

ethyl 5-[1-[3-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]buta-1,3-dienyl]-5-methylpyrazole-4-carbonyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylate (PubChem CID 123889100) has the molecular formula C28H30F2N6O3 and a molecular weight of 536.58 g/mol. Its IUPAC name is ethyl 5-[1-[3-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]buta-1,3-dienyl]-5-methylpyrazole-4-carbonyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[1-[3-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]buta-1,3-dienyl]-5-methylpyrazole-4-carbonyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylate
PubChem CID123889100
Molecular FormulaC28H30F2N6O3
Molecular Weight536.58 g/mol
Exact Mass536.23
IUPAC Nameethyl 5-[1-[3-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]buta-1,3-dienyl]-5-methylpyrazole-4-carbonyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylate
SMILESC=C(C=Cn1ncc(C(=O)N2CCn3ncc(C(=O)OCC)c3C2)c1C)N1CCCC1c1cc(F)ccc1F
InChIInChI=1S/C28H30F2N6O3/c1-4-39-28(38)23-16-32-36-13-12-33(17-26(23)36)27(37)22-15-31-35(19(22)3)11-9-18(2)34-10-5-6-25(34)21-14-20(29)7-8-24(21)30/h7-9,11,14-16,25H,2,4-6,10,12-13,17H2,1,3H3
InChIKeyUNFKTEYKJDIDDM-UHFFFAOYSA-N
XLogP4.32
TPSA85.49 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.58
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 5-[1-[3-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]buta-1,3-dienyl]-5-methylpyrazole-4-carbonyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylate with MolForge

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Related Compounds

US11597728, Example 395
CID 146480337
US11597728, Example 396
CID 146480338
US11597728, Example 392
CID 146480708
(5-Oxo-1-phenylpyrrolidin-3-yl)methyl 5-(difluoromethyl)-1-methylpyrazole-4-carboxylate
CID 75372827
(5-Oxo-1-phenylpyrrolidin-3-yl)methyl 5-methyl-1-propan-2-ylpyrazole-4-carboxylate
CID 75398953
ethyl 5-{[4-(aminocarbonyl)-1-piperidinyl]methyl}-1-(4-fluorophenyl)-1H-pyrazole-4-carboxylate
CID 26355254
1-{2-[4-(4-Fluoro-phenyl)-piperazin-1-yl]-2-oxo-ethyl}-3-trifluoromethyl-1H-pyrazole-4-carboxylic acid ethyl ester
CID 58778004
2-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-6-[1-methyl-4-(propoxymethyl)pyrazol-5-yl]-1H-pyrrolo[3,4-c]pyridin-3-one
CID 71555107
2-[(2S)-1-amino-3-(3,5-difluorophenyl)propan-2-yl]-6-[4-(methoxymethyl)-1-methylpyrazol-5-yl]-1H-pyrrolo[3,4-c]pyridin-3-one
CID 71555187
2-[(2S)-1-amino-3-(3,5-difluorophenyl)propan-2-yl]-6-[1-methyl-4-(propoxymethyl)pyrazol-5-yl]-1H-pyrrolo[3,4-c]pyridin-3-one
CID 71555188
ethyl 1-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carbonyl]pyrrolidine-3-carboxylate
CID 89618409
Ethyl 1-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carbonyl]pyrrolidine-3-carboxylate
CID 89618411

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[1-[3-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]buta-1,3-dienyl]-5-methylpyrazole-4-carbonyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylate?
The IUPAC name of ethyl 5-[1-[3-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]buta-1,3-dienyl]-5-methylpyrazole-4-carbonyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylate (CID 123889100) is ethyl 5-[1-[3-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]buta-1,3-dienyl]-5-methylpyrazole-4-carbonyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylate.
What is the SMILES notation for ethyl 5-[1-[3-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]buta-1,3-dienyl]-5-methylpyrazole-4-carbonyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylate?
The canonical SMILES for ethyl 5-[1-[3-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]buta-1,3-dienyl]-5-methylpyrazole-4-carbonyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylate is C=C(C=Cn1ncc(C(=O)N2CCn3ncc(C(=O)OCC)c3C2)c1C)N1CCCC1c1cc(F)ccc1F.
What is the InChIKey of ethyl 5-[1-[3-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]buta-1,3-dienyl]-5-methylpyrazole-4-carbonyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylate?
The InChIKey is UNFKTEYKJDIDDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F2N6O3/c1-4-39-28(38)23-16-32-36-13-12-33(17-26(23)36)27(37)22-15-31-35(19(22)3)11-9-18(2)34-10-5-6-25(34)21-14-20(29)7-8-24(21)30/h7-9,11,14-16,25H,2,4-6,10,12-13,17H2,1,3H3.
What are the key properties of ethyl 5-[1-[3-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]buta-1,3-dienyl]-5-methylpyrazole-4-carbonyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylate?
ethyl 5-[1-[3-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]buta-1,3-dienyl]-5-methylpyrazole-4-carbonyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylate has a molecular weight of 536.58 g/mol, XLogP of 4.32, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[1-[3-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]buta-1,3-dienyl]-5-methylpyrazole-4-carbonyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylate is sourced from PubChem (CID 123889100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).