(4-cyanooxan-4-yl)methyl 1H-indazole-7-carboxylate

C15H15N3O3 — CID 84599589

IUPAC(4-cyanooxan-4-yl)methyl 1H-indazole-7-carboxylate
SMILESN#CC1(COC(=O)c2cccc3cn[nH]c23)CCOCC1
InChIInChI=1S/C15H15N3O3/c16-9-15(4-6-20-7-5-15)10-21-14(19)12-3-1-2-11-8-17-18-13(11)12/h1-3,8H,4-7,10H2,(H,17,18)
InChIKeyKCMSZQSBEZOAQR-UHFFFAOYSA-N
MW285.30 g/mol
LogP2.04
Rot. Bonds3

About (4-cyanooxan-4-yl)methyl 1H-indazole-7-carboxylate

(4-cyanooxan-4-yl)methyl 1H-indazole-7-carboxylate (PubChem CID 84599589) has the molecular formula C15H15N3O3 and a molecular weight of 285.30 g/mol. Its IUPAC name is (4-cyanooxan-4-yl)methyl 1H-indazole-7-carboxylate.

Molecular Properties

Compound Name(4-cyanooxan-4-yl)methyl 1H-indazole-7-carboxylate
PubChem CID84599589
Molecular FormulaC15H15N3O3
Molecular Weight285.30 g/mol
Exact Mass285.11
IUPAC Name(4-cyanooxan-4-yl)methyl 1H-indazole-7-carboxylate
SMILESN#CC1(COC(=O)c2cccc3cn[nH]c23)CCOCC1
InChIInChI=1S/C15H15N3O3/c16-9-15(4-6-20-7-5-15)10-21-14(19)12-3-1-2-11-8-17-18-13(11)12/h1-3,8H,4-7,10H2,(H,17,18)
InChIKeyKCMSZQSBEZOAQR-UHFFFAOYSA-N
XLogP2.04
TPSA88.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4-cyanooxan-4-yl)methyl 1H-indazole-7-carboxylate?
The IUPAC name of (4-cyanooxan-4-yl)methyl 1H-indazole-7-carboxylate (CID 84599589) is (4-cyanooxan-4-yl)methyl 1H-indazole-7-carboxylate.
What is the SMILES notation for (4-cyanooxan-4-yl)methyl 1H-indazole-7-carboxylate?
The canonical SMILES for (4-cyanooxan-4-yl)methyl 1H-indazole-7-carboxylate is N#CC1(COC(=O)c2cccc3cn[nH]c23)CCOCC1.
What is the InChIKey of (4-cyanooxan-4-yl)methyl 1H-indazole-7-carboxylate?
The InChIKey is KCMSZQSBEZOAQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O3/c16-9-15(4-6-20-7-5-15)10-21-14(19)12-3-1-2-11-8-17-18-13(11)12/h1-3,8H,4-7,10H2,(H,17,18).
What are the key properties of (4-cyanooxan-4-yl)methyl 1H-indazole-7-carboxylate?
(4-cyanooxan-4-yl)methyl 1H-indazole-7-carboxylate has a molecular weight of 285.30 g/mol, XLogP of 2.04, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanooxan-4-yl)methyl 1H-indazole-7-carboxylate is sourced from PubChem (CID 84599589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).