7-fluoro-2H-indazole-3-carboxylic acid;2-(7-fluoro-2H-indazol-3-yl)propan-2-ol;methyl 7-fluoro-2H-indazole-3-carboxylate

C27H23F3N6O5 — CID 157361793

IUPAC7-fluoro-2H-indazole-3-carboxylic acid;2-(7-fluoro-2H-indazol-3-yl)propan-2-ol;methyl 7-fluoro-2H-indazole-3-carboxylate
SMILESCC(C)(O)c1[nH]nc2c(F)cccc12.COC(=O)c1[nH]nc2c(F)cccc12.O=C(O)c1[nH]nc2c(F)cccc12
InChIInChI=1S/C10H11FN2O.C9H7FN2O2.C8H5FN2O2/c1-10(2,14)9-6-4-3-5-7(11)8(6)12-13-9;1-14-9(13)8-5-3-2-4-6(10)7(5)11-12-8;9-5-3-1-2-4-6(5)10-11-7(4)8(12)13/h3-5,14H,1-2H3,(H,12,13);2-4H,1H3,(H,11,12);1-3H,(H,10,11)(H,12,13)
InChIKeyBISMNIMSEMGUFB-UHFFFAOYSA-N
MW568.51 g/mol
LogP4.82
Rot. Bonds3

About 7-fluoro-2H-indazole-3-carboxylic acid;2-(7-fluoro-2H-indazol-3-yl)propan-2-ol;methyl 7-fluoro-2H-indazole-3-carboxylate

7-fluoro-2H-indazole-3-carboxylic acid;2-(7-fluoro-2H-indazol-3-yl)propan-2-ol;methyl 7-fluoro-2H-indazole-3-carboxylate (PubChem CID 157361793) has the molecular formula C27H23F3N6O5 and a molecular weight of 568.51 g/mol. Its IUPAC name is 7-fluoro-2H-indazole-3-carboxylic acid;2-(7-fluoro-2H-indazol-3-yl)propan-2-ol;methyl 7-fluoro-2H-indazole-3-carboxylate.

Molecular Properties

Compound Name7-fluoro-2H-indazole-3-carboxylic acid;2-(7-fluoro-2H-indazol-3-yl)propan-2-ol;methyl 7-fluoro-2H-indazole-3-carboxylate
PubChem CID157361793
Molecular FormulaC27H23F3N6O5
Molecular Weight568.51 g/mol
Exact Mass568.17
IUPAC Name7-fluoro-2H-indazole-3-carboxylic acid;2-(7-fluoro-2H-indazol-3-yl)propan-2-ol;methyl 7-fluoro-2H-indazole-3-carboxylate
SMILESCC(C)(O)c1[nH]nc2c(F)cccc12.COC(=O)c1[nH]nc2c(F)cccc12.O=C(O)c1[nH]nc2c(F)cccc12
InChIInChI=1S/C10H11FN2O.C9H7FN2O2.C8H5FN2O2/c1-10(2,14)9-6-4-3-5-7(11)8(6)12-13-9;1-14-9(13)8-5-3-2-4-6(10)7(5)11-12-8;9-5-3-1-2-4-6(5)10-11-7(4)8(12)13/h3-5,14H,1-2H3,(H,12,13);2-4H,1H3,(H,11,12);1-3H,(H,10,11)(H,12,13)
InChIKeyBISMNIMSEMGUFB-UHFFFAOYSA-N
XLogP4.82
TPSA169.87 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.51
LogP ≤ 54.82
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-2H-indazole-3-carboxylic acid;2-(7-fluoro-2H-indazol-3-yl)propan-2-ol;methyl 7-fluoro-2H-indazole-3-carboxylate?
The IUPAC name of 7-fluoro-2H-indazole-3-carboxylic acid;2-(7-fluoro-2H-indazol-3-yl)propan-2-ol;methyl 7-fluoro-2H-indazole-3-carboxylate (CID 157361793) is 7-fluoro-2H-indazole-3-carboxylic acid;2-(7-fluoro-2H-indazol-3-yl)propan-2-ol;methyl 7-fluoro-2H-indazole-3-carboxylate.
What is the SMILES notation for 7-fluoro-2H-indazole-3-carboxylic acid;2-(7-fluoro-2H-indazol-3-yl)propan-2-ol;methyl 7-fluoro-2H-indazole-3-carboxylate?
The canonical SMILES for 7-fluoro-2H-indazole-3-carboxylic acid;2-(7-fluoro-2H-indazol-3-yl)propan-2-ol;methyl 7-fluoro-2H-indazole-3-carboxylate is CC(C)(O)c1[nH]nc2c(F)cccc12.COC(=O)c1[nH]nc2c(F)cccc12.O=C(O)c1[nH]nc2c(F)cccc12.
What is the InChIKey of 7-fluoro-2H-indazole-3-carboxylic acid;2-(7-fluoro-2H-indazol-3-yl)propan-2-ol;methyl 7-fluoro-2H-indazole-3-carboxylate?
The InChIKey is BISMNIMSEMGUFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11FN2O.C9H7FN2O2.C8H5FN2O2/c1-10(2,14)9-6-4-3-5-7(11)8(6)12-13-9;1-14-9(13)8-5-3-2-4-6(10)7(5)11-12-8;9-5-3-1-2-4-6(5)10-11-7(4)8(12)13/h3-5,14H,1-2H3,(H,12,13);2-4H,1H3,(H,11,12);1-3H,(H,10,11)(H,12,13).
What are the key properties of 7-fluoro-2H-indazole-3-carboxylic acid;2-(7-fluoro-2H-indazol-3-yl)propan-2-ol;methyl 7-fluoro-2H-indazole-3-carboxylate?
7-fluoro-2H-indazole-3-carboxylic acid;2-(7-fluoro-2H-indazol-3-yl)propan-2-ol;methyl 7-fluoro-2H-indazole-3-carboxylate has a molecular weight of 568.51 g/mol, XLogP of 4.82, 3 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-2H-indazole-3-carboxylic acid;2-(7-fluoro-2H-indazol-3-yl)propan-2-ol;methyl 7-fluoro-2H-indazole-3-carboxylate is sourced from PubChem (CID 157361793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).