3-[4-(cyanomethyl)-3-methyl-4,5,6,7-tetrahydroindazol-1-yl]propanamide

C13H18N4O — CID 82591880

IUPAC3-[4-(cyanomethyl)-3-methyl-4,5,6,7-tetrahydroindazol-1-yl]propanamide
SMILESCc1nn(CCC(N)=O)c2c1C(CC#N)CCC2
InChIInChI=1S/C13H18N4O/c1-9-13-10(5-7-14)3-2-4-11(13)17(16-9)8-6-12(15)18/h10H,2-6,8H2,1H3,(H2,15,18)
InChIKeyKEYMQCOAUCQZMK-UHFFFAOYSA-N
MW246.31 g/mol
LogP1.40
Rot. Bonds4

About 3-[4-(cyanomethyl)-3-methyl-4,5,6,7-tetrahydroindazol-1-yl]propanamide

3-[4-(cyanomethyl)-3-methyl-4,5,6,7-tetrahydroindazol-1-yl]propanamide (PubChem CID 82591880) has the molecular formula C13H18N4O and a molecular weight of 246.31 g/mol. Its IUPAC name is 3-[4-(cyanomethyl)-3-methyl-4,5,6,7-tetrahydroindazol-1-yl]propanamide.

Molecular Properties

Compound Name3-[4-(cyanomethyl)-3-methyl-4,5,6,7-tetrahydroindazol-1-yl]propanamide
PubChem CID82591880
Molecular FormulaC13H18N4O
Molecular Weight246.31 g/mol
Exact Mass246.15
IUPAC Name3-[4-(cyanomethyl)-3-methyl-4,5,6,7-tetrahydroindazol-1-yl]propanamide
SMILESCc1nn(CCC(N)=O)c2c1C(CC#N)CCC2
InChIInChI=1S/C13H18N4O/c1-9-13-10(5-7-14)3-2-4-11(13)17(16-9)8-6-12(15)18/h10H,2-6,8H2,1H3,(H2,15,18)
InChIKeyKEYMQCOAUCQZMK-UHFFFAOYSA-N
XLogP1.40
TPSA84.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(cyanomethyl)-3-methyl-4,5,6,7-tetrahydroindazol-1-yl]propanamide?
The IUPAC name of 3-[4-(cyanomethyl)-3-methyl-4,5,6,7-tetrahydroindazol-1-yl]propanamide (CID 82591880) is 3-[4-(cyanomethyl)-3-methyl-4,5,6,7-tetrahydroindazol-1-yl]propanamide.
What is the SMILES notation for 3-[4-(cyanomethyl)-3-methyl-4,5,6,7-tetrahydroindazol-1-yl]propanamide?
The canonical SMILES for 3-[4-(cyanomethyl)-3-methyl-4,5,6,7-tetrahydroindazol-1-yl]propanamide is Cc1nn(CCC(N)=O)c2c1C(CC#N)CCC2.
What is the InChIKey of 3-[4-(cyanomethyl)-3-methyl-4,5,6,7-tetrahydroindazol-1-yl]propanamide?
The InChIKey is KEYMQCOAUCQZMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O/c1-9-13-10(5-7-14)3-2-4-11(13)17(16-9)8-6-12(15)18/h10H,2-6,8H2,1H3,(H2,15,18).
What are the key properties of 3-[4-(cyanomethyl)-3-methyl-4,5,6,7-tetrahydroindazol-1-yl]propanamide?
3-[4-(cyanomethyl)-3-methyl-4,5,6,7-tetrahydroindazol-1-yl]propanamide has a molecular weight of 246.31 g/mol, XLogP of 1.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(cyanomethyl)-3-methyl-4,5,6,7-tetrahydroindazol-1-yl]propanamide is sourced from PubChem (CID 82591880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).