methyl 5-[(Z)-3-cyclopropyl-2-fluorobut-2-enoyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-4-carboxylate

C14H16FN3O3 — CID 138013217

IUPACmethyl 5-[(Z)-3-cyclopropyl-2-fluorobut-2-enoyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-4-carboxylate
SMILESCOC(=O)C1c2cn[nH]c2CN1C(=O)/C(F)=C(\C)C1CC1
InChIInChI=1S/C14H16FN3O3/c1-7(8-3-4-8)11(15)13(19)18-6-10-9(5-16-17-10)12(18)14(20)21-2/h5,8,12H,3-4,6H2,1-2H3,(H,16,17)/b11-7-
InChIKeyOZTDAHXZDYCMSQ-XFFZJAGNSA-N
MW293.30 g/mol
LogP1.62
Rot. Bonds3

About methyl 5-[(Z)-3-cyclopropyl-2-fluorobut-2-enoyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-4-carboxylate

methyl 5-[(Z)-3-cyclopropyl-2-fluorobut-2-enoyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-4-carboxylate (PubChem CID 138013217) has the molecular formula C14H16FN3O3 and a molecular weight of 293.30 g/mol. Its IUPAC name is methyl 5-[(Z)-3-cyclopropyl-2-fluorobut-2-enoyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(Z)-3-cyclopropyl-2-fluorobut-2-enoyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-4-carboxylate
PubChem CID138013217
Molecular FormulaC14H16FN3O3
Molecular Weight293.30 g/mol
Exact Mass293.12
IUPAC Namemethyl 5-[(Z)-3-cyclopropyl-2-fluorobut-2-enoyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-4-carboxylate
SMILESCOC(=O)C1c2cn[nH]c2CN1C(=O)/C(F)=C(\C)C1CC1
InChIInChI=1S/C14H16FN3O3/c1-7(8-3-4-8)11(15)13(19)18-6-10-9(5-16-17-10)12(18)14(20)21-2/h5,8,12H,3-4,6H2,1-2H3,(H,16,17)/b11-7-
InChIKeyOZTDAHXZDYCMSQ-XFFZJAGNSA-N
XLogP1.62
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.30
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 5-[(Z)-3-cyclopropyl-2-fluorobut-2-enoyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-4-carboxylate with MolForge

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Related Compounds

methyl 5-[(E)-2-methyl-3-(4-methylphenyl)prop-2-enoyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-4-carboxylate
CID 138050113
5-O-tert-butyl 4-O-methyl (4R)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-4,5-dicarboxylate
CID 147818184
methyl 5-(3-methyl-2-oxo-1H-benzimidazole-5-carbonyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-4-carboxylate
CID 146105728
(4R)-5-[(2-methylpropan-2-yl)oxycarbonyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-4-carboxylic acid
CID 141411274
methyl 5-[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-4-carboxylate
CID 154881344
tert-butyl (4S)-4-carbamoyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylate
CID 141411258
methyl (5R)-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-5-carboxylate
CID 99996671
methyl 4,5,6,7-tetrahydro-1H-indazole-6-carboxylate
CID 54595497
cyclopropyl(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)methanone
CID 130872132
cyclopropanecarbonyl chloride;methyl 2-(cyclopropanecarbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylate
CID 134330958
tert-butyl 4-hydroxy-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate
CID 68927757
methyl (6S)-5-(5-cyclohexyl-1H-pyrazole-4-carbonyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylate
CID 95210195

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(Z)-3-cyclopropyl-2-fluorobut-2-enoyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-4-carboxylate?
The IUPAC name of methyl 5-[(Z)-3-cyclopropyl-2-fluorobut-2-enoyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-4-carboxylate (CID 138013217) is methyl 5-[(Z)-3-cyclopropyl-2-fluorobut-2-enoyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-4-carboxylate.
What is the SMILES notation for methyl 5-[(Z)-3-cyclopropyl-2-fluorobut-2-enoyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-4-carboxylate?
The canonical SMILES for methyl 5-[(Z)-3-cyclopropyl-2-fluorobut-2-enoyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-4-carboxylate is COC(=O)C1c2cn[nH]c2CN1C(=O)/C(F)=C(\C)C1CC1.
What is the InChIKey of methyl 5-[(Z)-3-cyclopropyl-2-fluorobut-2-enoyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-4-carboxylate?
The InChIKey is OZTDAHXZDYCMSQ-XFFZJAGNSA-N. The full InChI is InChI=1S/C14H16FN3O3/c1-7(8-3-4-8)11(15)13(19)18-6-10-9(5-16-17-10)12(18)14(20)21-2/h5,8,12H,3-4,6H2,1-2H3,(H,16,17)/b11-7-.
What are the key properties of methyl 5-[(Z)-3-cyclopropyl-2-fluorobut-2-enoyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-4-carboxylate?
methyl 5-[(Z)-3-cyclopropyl-2-fluorobut-2-enoyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-4-carboxylate has a molecular weight of 293.30 g/mol, XLogP of 1.62, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(Z)-3-cyclopropyl-2-fluorobut-2-enoyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-4-carboxylate is sourced from PubChem (CID 138013217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).