[1-(4-fluorophenyl)-6-methylindazol-5-yl]methanol;methyl 1-(4-fluorophenyl)-6-methylindazole-5-carboxylate

C31H26F2N4O3 — CID 158527365

IUPAC[1-(4-fluorophenyl)-6-methylindazol-5-yl]methanol;methyl 1-(4-fluorophenyl)-6-methylindazole-5-carboxylate
SMILESCOC(=O)c1cc2cnn(-c3ccc(F)cc3)c2cc1C.Cc1cc2c(cnn2-c2ccc(F)cc2)cc1CO
InChIInChI=1S/C16H13FN2O2.C15H13FN2O/c1-10-7-15-11(8-14(10)16(20)21-2)9-18-19(15)13-5-3-12(17)4-6-13;1-10-6-15-11(7-12(10)9-19)8-17-18(15)14-4-2-13(16)3-5-14/h3-9H,1-2H3;2-8,19H,9H2,1H3
InChIKeyHMYIDXKARAJFAB-UHFFFAOYSA-N
MW540.57 g/mol
LogP6.22
Rot. Bonds4

About [1-(4-fluorophenyl)-6-methylindazol-5-yl]methanol;methyl 1-(4-fluorophenyl)-6-methylindazole-5-carboxylate

[1-(4-fluorophenyl)-6-methylindazol-5-yl]methanol;methyl 1-(4-fluorophenyl)-6-methylindazole-5-carboxylate (PubChem CID 158527365) has the molecular formula C31H26F2N4O3 and a molecular weight of 540.57 g/mol. Its IUPAC name is [1-(4-fluorophenyl)-6-methylindazol-5-yl]methanol;methyl 1-(4-fluorophenyl)-6-methylindazole-5-carboxylate.

Molecular Properties

Compound Name[1-(4-fluorophenyl)-6-methylindazol-5-yl]methanol;methyl 1-(4-fluorophenyl)-6-methylindazole-5-carboxylate
PubChem CID158527365
Molecular FormulaC31H26F2N4O3
Molecular Weight540.57 g/mol
Exact Mass540.20
IUPAC Name[1-(4-fluorophenyl)-6-methylindazol-5-yl]methanol;methyl 1-(4-fluorophenyl)-6-methylindazole-5-carboxylate
SMILESCOC(=O)c1cc2cnn(-c3ccc(F)cc3)c2cc1C.Cc1cc2c(cnn2-c2ccc(F)cc2)cc1CO
InChIInChI=1S/C16H13FN2O2.C15H13FN2O/c1-10-7-15-11(8-14(10)16(20)21-2)9-18-19(15)13-5-3-12(17)4-6-13;1-10-6-15-11(7-12(10)9-19)8-17-18(15)14-4-2-13(16)3-5-14/h3-9H,1-2H3;2-8,19H,9H2,1H3
InChIKeyHMYIDXKARAJFAB-UHFFFAOYSA-N
XLogP6.22
TPSA82.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.57
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[[6-[1-[(3-Fluoro-5-methoxycarbonylphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid
CID 145998971
CID 146000258
CID 146000258
CID 146001223
CID 146001223
3-({[1-(4-fluoro-phenyl)-1H-indazole-4-carbonyl]-amino}-methyl)-benzoic acid methyl ester
CID 58138832
US10723723, Example 16-I
CID 139388328
5-Fluoro-2-[5-[1-(4-fluorophenyl)-5-methylindazol-6-yl]-3-oxopentyl]benzoic acid
CID 71452931
3-[[3-[5-[4-(Trifluoromethyl)phenyl]indazol-1-yl]phenyl]methylamino]benzoic acid
CID 90671793
3-Fluoro-5-[[6-(1-methylindol-6-yl)indazol-1-yl]methyl]benzoic acid
CID 145999003
CID 145999743
CID 145999743
3-Fluoro-5-[[6-(1-methylindazol-6-yl)indol-1-yl]methyl]benzoic acid
CID 146000084
3-Fluoro-5-[[6-(2-methylindazol-6-yl)indol-1-yl]methyl]benzoic acid
CID 155525776
3-Fluoro-4-[4-fluoro-1-[(2-pyrazol-1-ylphenyl)methyl]indazol-3-yl]benzoic acid
CID 73295204

Frequently Asked Questions

What is the IUPAC name of [1-(4-fluorophenyl)-6-methylindazol-5-yl]methanol;methyl 1-(4-fluorophenyl)-6-methylindazole-5-carboxylate?
The IUPAC name of [1-(4-fluorophenyl)-6-methylindazol-5-yl]methanol;methyl 1-(4-fluorophenyl)-6-methylindazole-5-carboxylate (CID 158527365) is [1-(4-fluorophenyl)-6-methylindazol-5-yl]methanol;methyl 1-(4-fluorophenyl)-6-methylindazole-5-carboxylate.
What is the SMILES notation for [1-(4-fluorophenyl)-6-methylindazol-5-yl]methanol;methyl 1-(4-fluorophenyl)-6-methylindazole-5-carboxylate?
The canonical SMILES for [1-(4-fluorophenyl)-6-methylindazol-5-yl]methanol;methyl 1-(4-fluorophenyl)-6-methylindazole-5-carboxylate is COC(=O)c1cc2cnn(-c3ccc(F)cc3)c2cc1C.Cc1cc2c(cnn2-c2ccc(F)cc2)cc1CO.
What is the InChIKey of [1-(4-fluorophenyl)-6-methylindazol-5-yl]methanol;methyl 1-(4-fluorophenyl)-6-methylindazole-5-carboxylate?
The InChIKey is HMYIDXKARAJFAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN2O2.C15H13FN2O/c1-10-7-15-11(8-14(10)16(20)21-2)9-18-19(15)13-5-3-12(17)4-6-13;1-10-6-15-11(7-12(10)9-19)8-17-18(15)14-4-2-13(16)3-5-14/h3-9H,1-2H3;2-8,19H,9H2,1H3.
What are the key properties of [1-(4-fluorophenyl)-6-methylindazol-5-yl]methanol;methyl 1-(4-fluorophenyl)-6-methylindazole-5-carboxylate?
[1-(4-fluorophenyl)-6-methylindazol-5-yl]methanol;methyl 1-(4-fluorophenyl)-6-methylindazole-5-carboxylate has a molecular weight of 540.57 g/mol, XLogP of 6.22, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-fluorophenyl)-6-methylindazol-5-yl]methanol;methyl 1-(4-fluorophenyl)-6-methylindazole-5-carboxylate is sourced from PubChem (CID 158527365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).