tert-butyl (E)-3-[4-(1-cyclopropylpyrazol-4-yl)-5-fluoro-3-pyridinyl]prop-2-enoate

C18H20FN3O2 — CID 126568879

IUPACtert-butyl (E)-3-[4-(1-cyclopropylpyrazol-4-yl)-5-fluoro-3-pyridinyl]prop-2-enoate
SMILESCC(C)(C)OC(=O)/C=C/c1cncc(F)c1-c1cnn(C2CC2)c1
InChIInChI=1S/C18H20FN3O2/c1-18(2,3)24-16(23)7-4-12-8-20-10-15(19)17(12)13-9-21-22(11-13)14-5-6-14/h4,7-11,14H,5-6H2,1-3H3/b7-4+
InChIKeyOGAOQAYFNIROGV-QPJJXVBHSA-N
MW329.38 g/mol
LogP3.77
Rot. Bonds4

About tert-butyl (E)-3-[4-(1-cyclopropylpyrazol-4-yl)-5-fluoro-3-pyridinyl]prop-2-enoate

tert-butyl (E)-3-[4-(1-cyclopropylpyrazol-4-yl)-5-fluoro-3-pyridinyl]prop-2-enoate (PubChem CID 126568879) has the molecular formula C18H20FN3O2 and a molecular weight of 329.38 g/mol. Its IUPAC name is tert-butyl (E)-3-[4-(1-cyclopropylpyrazol-4-yl)-5-fluoro-3-pyridinyl]prop-2-enoate.

Molecular Properties

Compound Nametert-butyl (E)-3-[4-(1-cyclopropylpyrazol-4-yl)-5-fluoro-3-pyridinyl]prop-2-enoate
PubChem CID126568879
Molecular FormulaC18H20FN3O2
Molecular Weight329.38 g/mol
Exact Mass329.15
IUPAC Nametert-butyl (E)-3-[4-(1-cyclopropylpyrazol-4-yl)-5-fluoro-3-pyridinyl]prop-2-enoate
SMILESCC(C)(C)OC(=O)/C=C/c1cncc(F)c1-c1cnn(C2CC2)c1
InChIInChI=1S/C18H20FN3O2/c1-18(2,3)24-16(23)7-4-12-8-20-10-15(19)17(12)13-9-21-22(11-13)14-5-6-14/h4,7-11,14H,5-6H2,1-3H3/b7-4+
InChIKeyOGAOQAYFNIROGV-QPJJXVBHSA-N
XLogP3.77
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[4-(1-cyclopropylpyrazol-4-yl)-5-fluoro-3-pyridinyl]-N-[4-(2,2-difluorobutyl)phenyl]prop-2-enehydrazide
CID 130329518
(E)-N-[2-(2,2-difluoropropyl)-1,3-dihydroisoindol-5-yl]-3-[5-fluoro-4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enamide
CID 126568763
2-fluoro-5-methyl-4-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]benzoic acid
CID 171906130
4-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]benzoic acid
CID 142325362
tert-butyl 4-[4-(2-methylpyrimidin-5-yl)pyrazol-1-yl]piperidine-1-carboxylate
CID 123325395
tert-butyl 3-[4-(4-fluoro-6-methyl-3-pyridinyl)pyrazol-1-yl]azetidine-1-carboxylate
CID 169247288
tert-butyl 4-[4-(5-cyano-2-fluorophenyl)pyrazol-1-yl]piperidine-1-carboxylate
CID 172915331
tert-butyl (E)-3-[5-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-3-pyridinyl]prop-2-enoate
CID 102051609
tert-butyl 4-[4-[5-[(1R)-1-(4-chlorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate
CID 175975727
tert-butyl 4-[4-[3-[(2-chloro-3,6-difluorophenyl)methyl]triazolo[4,5-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate
CID 58514886
2,6-dimethyl-4-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]benzoic acid
CID 172876934
tert-butyl 4-[4-(6-aminonaphthalen-2-yl)pyrazol-1-yl]piperidine-1-carboxylate
CID 172677769

Frequently Asked Questions

What is the IUPAC name of tert-butyl (E)-3-[4-(1-cyclopropylpyrazol-4-yl)-5-fluoro-3-pyridinyl]prop-2-enoate?
The IUPAC name of tert-butyl (E)-3-[4-(1-cyclopropylpyrazol-4-yl)-5-fluoro-3-pyridinyl]prop-2-enoate (CID 126568879) is tert-butyl (E)-3-[4-(1-cyclopropylpyrazol-4-yl)-5-fluoro-3-pyridinyl]prop-2-enoate.
What is the SMILES notation for tert-butyl (E)-3-[4-(1-cyclopropylpyrazol-4-yl)-5-fluoro-3-pyridinyl]prop-2-enoate?
The canonical SMILES for tert-butyl (E)-3-[4-(1-cyclopropylpyrazol-4-yl)-5-fluoro-3-pyridinyl]prop-2-enoate is CC(C)(C)OC(=O)/C=C/c1cncc(F)c1-c1cnn(C2CC2)c1.
What is the InChIKey of tert-butyl (E)-3-[4-(1-cyclopropylpyrazol-4-yl)-5-fluoro-3-pyridinyl]prop-2-enoate?
The InChIKey is OGAOQAYFNIROGV-QPJJXVBHSA-N. The full InChI is InChI=1S/C18H20FN3O2/c1-18(2,3)24-16(23)7-4-12-8-20-10-15(19)17(12)13-9-21-22(11-13)14-5-6-14/h4,7-11,14H,5-6H2,1-3H3/b7-4+.
What are the key properties of tert-butyl (E)-3-[4-(1-cyclopropylpyrazol-4-yl)-5-fluoro-3-pyridinyl]prop-2-enoate?
tert-butyl (E)-3-[4-(1-cyclopropylpyrazol-4-yl)-5-fluoro-3-pyridinyl]prop-2-enoate has a molecular weight of 329.38 g/mol, XLogP of 3.77, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E)-3-[4-(1-cyclopropylpyrazol-4-yl)-5-fluoro-3-pyridinyl]prop-2-enoate is sourced from PubChem (CID 126568879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).