propan-2-yl 1-benzyl-5,6-difluoroindazole-3-carboxylate

C18H16F2N2O2 — CID 155810644

IUPACpropan-2-yl 1-benzyl-5,6-difluoroindazole-3-carboxylate
SMILESCC(C)OC(=O)c1nn(Cc2ccccc2)c2cc(F)c(F)cc12
InChIInChI=1S/C18H16F2N2O2/c1-11(2)24-18(23)17-13-8-14(19)15(20)9-16(13)22(21-17)10-12-6-4-3-5-7-12/h3-9,11H,10H2,1-2H3
InChIKeyHMAOVCWUFIXEQH-UHFFFAOYSA-N
MW330.33 g/mol
LogP3.93
Rot. Bonds4

About propan-2-yl 1-benzyl-5,6-difluoroindazole-3-carboxylate

propan-2-yl 1-benzyl-5,6-difluoroindazole-3-carboxylate (PubChem CID 155810644) has the molecular formula C18H16F2N2O2 and a molecular weight of 330.33 g/mol. Its IUPAC name is propan-2-yl 1-benzyl-5,6-difluoroindazole-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 1-benzyl-5,6-difluoroindazole-3-carboxylate
PubChem CID155810644
Molecular FormulaC18H16F2N2O2
Molecular Weight330.33 g/mol
Exact Mass330.12
IUPAC Namepropan-2-yl 1-benzyl-5,6-difluoroindazole-3-carboxylate
SMILESCC(C)OC(=O)c1nn(Cc2ccccc2)c2cc(F)c(F)cc12
InChIInChI=1S/C18H16F2N2O2/c1-11(2)24-18(23)17-13-8-14(19)15(20)9-16(13)22(21-17)10-12-6-4-3-5-7-12/h3-9,11H,10H2,1-2H3
InChIKeyHMAOVCWUFIXEQH-UHFFFAOYSA-N
XLogP3.93
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.33
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-benzyl-4,6-difluoro-5-methoxyindazole-3-carboxylic acid
CID 174533299
(1-benzyl-6-methoxyindazol-3-yl)-phenylmethanone
CID 10472547
[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] 3-benzyl-4-oxophthalazine-1-carboxylate
CID 26009162
(3-fluoro-4-methoxyphenyl)methyl 3-benzyl-4-oxophthalazine-1-carboxylate
CID 4858436
1-benzylindazole-3-carboxylate
CID 22239042
1-[(3-fluorophenyl)methyl]indazole-3-carboxylic acid
CID 63106124
[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 3-benzyl-4-oxophthalazine-1-carboxylate
CID 7276880
N-benzyl-1-[[4-(difluoromethoxy)phenyl]methyl]-5-fluoroindazole-3-carboxamide
CID 141202072
methyl 5-fluoro-1-(2-methylpropyl)indazole-3-carboxylate
CID 144672684
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-benzyl-4-oxophthalazine-1-carboxylate
CID 7191293
2-[(1-benzylindazol-3-yl)methoxy]propanoic acid
CID 163783717
propan-2-yl 4-[(3,5-diphenyl-1,2,4-triazol-4-yl)methyl]benzoate
CID 2214445

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 1-benzyl-5,6-difluoroindazole-3-carboxylate?
The IUPAC name of propan-2-yl 1-benzyl-5,6-difluoroindazole-3-carboxylate (CID 155810644) is propan-2-yl 1-benzyl-5,6-difluoroindazole-3-carboxylate.
What is the SMILES notation for propan-2-yl 1-benzyl-5,6-difluoroindazole-3-carboxylate?
The canonical SMILES for propan-2-yl 1-benzyl-5,6-difluoroindazole-3-carboxylate is CC(C)OC(=O)c1nn(Cc2ccccc2)c2cc(F)c(F)cc12.
What is the InChIKey of propan-2-yl 1-benzyl-5,6-difluoroindazole-3-carboxylate?
The InChIKey is HMAOVCWUFIXEQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F2N2O2/c1-11(2)24-18(23)17-13-8-14(19)15(20)9-16(13)22(21-17)10-12-6-4-3-5-7-12/h3-9,11H,10H2,1-2H3.
What are the key properties of propan-2-yl 1-benzyl-5,6-difluoroindazole-3-carboxylate?
propan-2-yl 1-benzyl-5,6-difluoroindazole-3-carboxylate has a molecular weight of 330.33 g/mol, XLogP of 3.93, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 1-benzyl-5,6-difluoroindazole-3-carboxylate is sourced from PubChem (CID 155810644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).