5-butyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

C12H18N2O2 — CID 25163409

IUPAC5-butyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid
SMILESCCCCC1CCc2[nH]nc(C(=O)O)c2C1
InChIInChI=1S/C12H18N2O2/c1-2-3-4-8-5-6-10-9(7-8)11(12(15)16)14-13-10/h8H,2-7H2,1H3,(H,13,14)(H,15,16)
InChIKeyBWPVSZVQNFCQRV-UHFFFAOYSA-N
MW222.29 g/mol
LogP2.40
Rot. Bonds4

About 5-butyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

5-butyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid (PubChem CID 25163409) has the molecular formula C12H18N2O2 and a molecular weight of 222.29 g/mol. Its IUPAC name is 5-butyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid.

Molecular Properties

Compound Name5-butyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid
PubChem CID25163409
Molecular FormulaC12H18N2O2
Molecular Weight222.29 g/mol
Exact Mass222.14
IUPAC Name5-butyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid
SMILESCCCCC1CCc2[nH]nc(C(=O)O)c2C1
InChIInChI=1S/C12H18N2O2/c1-2-3-4-8-5-6-10-9(7-8)11(12(15)16)14-13-10/h8H,2-7H2,1H3,(H,13,14)(H,15,16)
InChIKeyBWPVSZVQNFCQRV-UHFFFAOYSA-N
XLogP2.40
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-butyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid?
The IUPAC name of 5-butyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid (CID 25163409) is 5-butyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid.
What is the SMILES notation for 5-butyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid?
The canonical SMILES for 5-butyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid is CCCCC1CCc2[nH]nc(C(=O)O)c2C1.
What is the InChIKey of 5-butyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid?
The InChIKey is BWPVSZVQNFCQRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2/c1-2-3-4-8-5-6-10-9(7-8)11(12(15)16)14-13-10/h8H,2-7H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 5-butyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid?
5-butyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid has a molecular weight of 222.29 g/mol, XLogP of 2.40, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid is sourced from PubChem (CID 25163409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).