3-(4-chlorophenyl)-4,4-dimethyl-1,5,6,7-tetrahydroindazole-7-carboxamide

C16H18ClN3O — CID 118738033

IUPAC3-(4-chlorophenyl)-4,4-dimethyl-1,5,6,7-tetrahydroindazole-7-carboxamide
SMILESCC1(C)CCC(C(N)=O)c2[nH]nc(-c3ccc(Cl)cc3)c21
InChIInChI=1S/C16H18ClN3O/c1-16(2)8-7-11(15(18)21)14-12(16)13(19-20-14)9-3-5-10(17)6-4-9/h3-6,11H,7-8H2,1-2H3,(H2,18,21)(H,19,20)
InChIKeyWXGXWDAWYRSNKZ-UHFFFAOYSA-N
MW303.79 g/mol
LogP3.37
Rot. Bonds2

About 3-(4-chlorophenyl)-4,4-dimethyl-1,5,6,7-tetrahydroindazole-7-carboxamide

3-(4-chlorophenyl)-4,4-dimethyl-1,5,6,7-tetrahydroindazole-7-carboxamide (PubChem CID 118738033) has the molecular formula C16H18ClN3O and a molecular weight of 303.79 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-4,4-dimethyl-1,5,6,7-tetrahydroindazole-7-carboxamide.

Molecular Properties

Compound Name3-(4-chlorophenyl)-4,4-dimethyl-1,5,6,7-tetrahydroindazole-7-carboxamide
PubChem CID118738033
Molecular FormulaC16H18ClN3O
Molecular Weight303.79 g/mol
Exact Mass303.11
IUPAC Name3-(4-chlorophenyl)-4,4-dimethyl-1,5,6,7-tetrahydroindazole-7-carboxamide
SMILESCC1(C)CCC(C(N)=O)c2[nH]nc(-c3ccc(Cl)cc3)c21
InChIInChI=1S/C16H18ClN3O/c1-16(2)8-7-11(15(18)21)14-12(16)13(19-20-14)9-3-5-10(17)6-4-9/h3-6,11H,7-8H2,1-2H3,(H2,18,21)(H,19,20)
InChIKeyWXGXWDAWYRSNKZ-UHFFFAOYSA-N
XLogP3.37
TPSA71.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.79
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-4,4-dimethyl-1,5,6,7-tetrahydroindazole-7-carboxamide?
The IUPAC name of 3-(4-chlorophenyl)-4,4-dimethyl-1,5,6,7-tetrahydroindazole-7-carboxamide (CID 118738033) is 3-(4-chlorophenyl)-4,4-dimethyl-1,5,6,7-tetrahydroindazole-7-carboxamide.
What is the SMILES notation for 3-(4-chlorophenyl)-4,4-dimethyl-1,5,6,7-tetrahydroindazole-7-carboxamide?
The canonical SMILES for 3-(4-chlorophenyl)-4,4-dimethyl-1,5,6,7-tetrahydroindazole-7-carboxamide is CC1(C)CCC(C(N)=O)c2[nH]nc(-c3ccc(Cl)cc3)c21.
What is the InChIKey of 3-(4-chlorophenyl)-4,4-dimethyl-1,5,6,7-tetrahydroindazole-7-carboxamide?
The InChIKey is WXGXWDAWYRSNKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3O/c1-16(2)8-7-11(15(18)21)14-12(16)13(19-20-14)9-3-5-10(17)6-4-9/h3-6,11H,7-8H2,1-2H3,(H2,18,21)(H,19,20).
What are the key properties of 3-(4-chlorophenyl)-4,4-dimethyl-1,5,6,7-tetrahydroindazole-7-carboxamide?
3-(4-chlorophenyl)-4,4-dimethyl-1,5,6,7-tetrahydroindazole-7-carboxamide has a molecular weight of 303.79 g/mol, XLogP of 3.37, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-4,4-dimethyl-1,5,6,7-tetrahydroindazole-7-carboxamide is sourced from PubChem (CID 118738033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).