methyl 5-(2-fluoroprop-2-enoylamino)-1-(oxan-2-yl)indazole-3-carboxylate

C17H18FN3O4 — CID 166417591

IUPACmethyl 5-(2-fluoroprop-2-enoylamino)-1-(oxan-2-yl)indazole-3-carboxylate
SMILESC=C(F)C(=O)Nc1ccc2c(c1)c(C(=O)OC)nn2C1CCCCO1
InChIInChI=1S/C17H18FN3O4/c1-10(18)16(22)19-11-6-7-13-12(9-11)15(17(23)24-2)20-21(13)14-5-3-4-8-25-14/h6-7,9,14H,1,3-5,8H2,2H3,(H,19,22)
InChIKeyXTCRNRQTZCTTKU-UHFFFAOYSA-N
MW347.35 g/mol
LogP2.94
Rot. Bonds4

About methyl 5-(2-fluoroprop-2-enoylamino)-1-(oxan-2-yl)indazole-3-carboxylate

methyl 5-(2-fluoroprop-2-enoylamino)-1-(oxan-2-yl)indazole-3-carboxylate (PubChem CID 166417591) has the molecular formula C17H18FN3O4 and a molecular weight of 347.35 g/mol. Its IUPAC name is methyl 5-(2-fluoroprop-2-enoylamino)-1-(oxan-2-yl)indazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-(2-fluoroprop-2-enoylamino)-1-(oxan-2-yl)indazole-3-carboxylate
PubChem CID166417591
Molecular FormulaC17H18FN3O4
Molecular Weight347.35 g/mol
Exact Mass347.13
IUPAC Namemethyl 5-(2-fluoroprop-2-enoylamino)-1-(oxan-2-yl)indazole-3-carboxylate
SMILESC=C(F)C(=O)Nc1ccc2c(c1)c(C(=O)OC)nn2C1CCCCO1
InChIInChI=1S/C17H18FN3O4/c1-10(18)16(22)19-11-6-7-13-12(9-11)15(17(23)24-2)20-21(13)14-5-3-4-8-25-14/h6-7,9,14H,1,3-5,8H2,2H3,(H,19,22)
InChIKeyXTCRNRQTZCTTKU-UHFFFAOYSA-N
XLogP2.94
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.35
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-(5-fluoro-3-pyridinyl)-1-(oxan-2-yl)-N-[6-(trifluoromethyl)-3-pyridinyl]indazole-3-carboxamide
CID 86679699
ethyl 6-nitro-1-(oxan-2-yl)indazole-3-carboxylate
CID 170986033
3,5-dimethyl-1-(oxan-2-yl)indazole
CID 144555145
ethyl 6-(2-methyl-5-nitroanilino)-1-(oxan-2-yl)indazole-3-carboxylate
CID 148514269
methyl 4-acetamido-1-(oxan-2-yl)pyrazole-3-carboxylate
CID 167451213
methyl 3-bromo-1-(oxan-2-yl)indazole-4-carboxylate
CID 72698240
ethyl 3-iodo-1-(oxan-2-yl)indazole-5-carboxylate
CID 165127694
methyl 3-bromo-8-fluoro-6-(oxan-2-yl)thieno[2,3-e]indazole-2-carboxylate
CID 168931532
methyl 6-[5,6-difluoro-1-(oxan-2-yl)indazol-3-yl]-2-methylpyridine-3-carboxylate
CID 167351144
4-[1-(oxan-2-yl)-3-(pyridin-4-ylcarbamoyl)indazol-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 156501605
1-(oxan-2-yl)-5-pyridin-3-ylindazole-3-carboxylic acid
CID 86679701
4-[3-tert-butyl-4-[1-(oxan-2-yl)-3-(pyridin-4-ylcarbamoyl)indazol-5-yl]pyrazol-1-yl]piperidine-1-carboxylic acid
CID 175282628

Frequently Asked Questions

What is the IUPAC name of methyl 5-(2-fluoroprop-2-enoylamino)-1-(oxan-2-yl)indazole-3-carboxylate?
The IUPAC name of methyl 5-(2-fluoroprop-2-enoylamino)-1-(oxan-2-yl)indazole-3-carboxylate (CID 166417591) is methyl 5-(2-fluoroprop-2-enoylamino)-1-(oxan-2-yl)indazole-3-carboxylate.
What is the SMILES notation for methyl 5-(2-fluoroprop-2-enoylamino)-1-(oxan-2-yl)indazole-3-carboxylate?
The canonical SMILES for methyl 5-(2-fluoroprop-2-enoylamino)-1-(oxan-2-yl)indazole-3-carboxylate is C=C(F)C(=O)Nc1ccc2c(c1)c(C(=O)OC)nn2C1CCCCO1.
What is the InChIKey of methyl 5-(2-fluoroprop-2-enoylamino)-1-(oxan-2-yl)indazole-3-carboxylate?
The InChIKey is XTCRNRQTZCTTKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN3O4/c1-10(18)16(22)19-11-6-7-13-12(9-11)15(17(23)24-2)20-21(13)14-5-3-4-8-25-14/h6-7,9,14H,1,3-5,8H2,2H3,(H,19,22).
What are the key properties of methyl 5-(2-fluoroprop-2-enoylamino)-1-(oxan-2-yl)indazole-3-carboxylate?
methyl 5-(2-fluoroprop-2-enoylamino)-1-(oxan-2-yl)indazole-3-carboxylate has a molecular weight of 347.35 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(2-fluoroprop-2-enoylamino)-1-(oxan-2-yl)indazole-3-carboxylate is sourced from PubChem (CID 166417591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).