[1-(4-fluorophenyl)-5,6-dimethyl-4H-indazol-5-yl]-prop-2-enylcarbamic acid

C19H20FN3O2 — CID 67413396

IUPAC[1-(4-fluorophenyl)-5,6-dimethyl-4H-indazol-5-yl]-prop-2-enylcarbamic acid
SMILESC=CCN(C(=O)O)C1(C)Cc2cnn(-c3ccc(F)cc3)c2C=C1C
InChIInChI=1S/C19H20FN3O2/c1-4-9-22(18(24)25)19(3)11-14-12-21-23(17(14)10-13(19)2)16-7-5-15(20)6-8-16/h4-8,10,12H,1,9,11H2,2-3H3,(H,24,25)
InChIKeyBDEXPEYMBIIUQR-UHFFFAOYSA-N
MW341.39 g/mol
LogP3.90
Rot. Bonds4

About [1-(4-fluorophenyl)-5,6-dimethyl-4H-indazol-5-yl]-prop-2-enylcarbamic acid

[1-(4-fluorophenyl)-5,6-dimethyl-4H-indazol-5-yl]-prop-2-enylcarbamic acid (PubChem CID 67413396) has the molecular formula C19H20FN3O2 and a molecular weight of 341.39 g/mol. Its IUPAC name is [1-(4-fluorophenyl)-5,6-dimethyl-4H-indazol-5-yl]-prop-2-enylcarbamic acid.

Molecular Properties

Compound Name[1-(4-fluorophenyl)-5,6-dimethyl-4H-indazol-5-yl]-prop-2-enylcarbamic acid
PubChem CID67413396
Molecular FormulaC19H20FN3O2
Molecular Weight341.39 g/mol
Exact Mass341.15
IUPAC Name[1-(4-fluorophenyl)-5,6-dimethyl-4H-indazol-5-yl]-prop-2-enylcarbamic acid
SMILESC=CCN(C(=O)O)C1(C)Cc2cnn(-c3ccc(F)cc3)c2C=C1C
InChIInChI=1S/C19H20FN3O2/c1-4-9-22(18(24)25)19(3)11-14-12-21-23(17(14)10-13(19)2)16-7-5-15(20)6-8-16/h4-8,10,12H,1,9,11H2,2-3H3,(H,24,25)
InChIKeyBDEXPEYMBIIUQR-UHFFFAOYSA-N
XLogP3.90
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,1,1,3,3,3-Hexafluoropropan-2-yl 4-(1-phenylpyrazol-3-yl)piperidine-1-carboxylate
CID 137654372
5-(4-Fluorophenyl)-1-phenyl-1H-pyrazole
CID 2768365
1-[1-(3-fluorophenyl)-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one
CID 156022397
4-{[3-(3-fluorophenyl)-1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}-1,4-diazepane-1-carbaldehyde
CID 16189194
[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl] 1-(3-fluorophenyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carboxylate
CID 164617252
tert-butyl N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]carbamate
CID 46916304
(2R)-3,3,3-trifluoro-1-[(7R)-1-(4-fluorophenyl)-7-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-hydroxy-2-methylpropan-1-one
CID 126527124
(2R)-1-[1-(2,4-difluorophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one
CID 126527152
(2R)-3,3,3-trifluoro-1-[1-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-hydroxy-2-methylpropan-1-one
CID 126527179
(2R)-3,3,3-trifluoro-2-hydroxy-2-methyl-1-(1-phenyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)propan-1-one
CID 126527185
(2R)-3,3,3-trifluoro-1-[(7R)-1-(2-fluorophenyl)-7-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-hydroxy-2-methylpropan-1-one
CID 126527229
(2R)-3,3,3-trifluoro-2-hydroxy-2-methyl-1-[(7R)-7-methyl-1-phenyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one
CID 126527244

Frequently Asked Questions

What is the IUPAC name of [1-(4-fluorophenyl)-5,6-dimethyl-4H-indazol-5-yl]-prop-2-enylcarbamic acid?
The IUPAC name of [1-(4-fluorophenyl)-5,6-dimethyl-4H-indazol-5-yl]-prop-2-enylcarbamic acid (CID 67413396) is [1-(4-fluorophenyl)-5,6-dimethyl-4H-indazol-5-yl]-prop-2-enylcarbamic acid.
What is the SMILES notation for [1-(4-fluorophenyl)-5,6-dimethyl-4H-indazol-5-yl]-prop-2-enylcarbamic acid?
The canonical SMILES for [1-(4-fluorophenyl)-5,6-dimethyl-4H-indazol-5-yl]-prop-2-enylcarbamic acid is C=CCN(C(=O)O)C1(C)Cc2cnn(-c3ccc(F)cc3)c2C=C1C.
What is the InChIKey of [1-(4-fluorophenyl)-5,6-dimethyl-4H-indazol-5-yl]-prop-2-enylcarbamic acid?
The InChIKey is BDEXPEYMBIIUQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN3O2/c1-4-9-22(18(24)25)19(3)11-14-12-21-23(17(14)10-13(19)2)16-7-5-15(20)6-8-16/h4-8,10,12H,1,9,11H2,2-3H3,(H,24,25).
What are the key properties of [1-(4-fluorophenyl)-5,6-dimethyl-4H-indazol-5-yl]-prop-2-enylcarbamic acid?
[1-(4-fluorophenyl)-5,6-dimethyl-4H-indazol-5-yl]-prop-2-enylcarbamic acid has a molecular weight of 341.39 g/mol, XLogP of 3.90, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-fluorophenyl)-5,6-dimethyl-4H-indazol-5-yl]-prop-2-enylcarbamic acid is sourced from PubChem (CID 67413396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).