(5S)-5-[4-(dimethylcarbamoyl)phenyl]-1-methyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid

C18H21N3O3 — CID 177303010

IUPAC(5S)-5-[4-(dimethylcarbamoyl)phenyl]-1-methyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid
SMILESCN(C)C(=O)c1ccc([C@H]2CCc3c(c(C(=O)O)nn3C)C2)cc1
InChIInChI=1S/C18H21N3O3/c1-20(2)17(22)12-6-4-11(5-7-12)13-8-9-15-14(10-13)16(18(23)24)19-21(15)3/h4-7,13H,8-10H2,1-3H3,(H,23,24)/t13-/m0/s1
InChIKeyVOMCRJKBSWFVCS-ZDUSSCGKSA-N
MW327.38 g/mol
LogP2.09
Rot. Bonds3

About (5S)-5-[4-(dimethylcarbamoyl)phenyl]-1-methyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid

(5S)-5-[4-(dimethylcarbamoyl)phenyl]-1-methyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid (PubChem CID 177303010) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is (5S)-5-[4-(dimethylcarbamoyl)phenyl]-1-methyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid.

Molecular Properties

Compound Name(5S)-5-[4-(dimethylcarbamoyl)phenyl]-1-methyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid
PubChem CID177303010
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC Name(5S)-5-[4-(dimethylcarbamoyl)phenyl]-1-methyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid
SMILESCN(C)C(=O)c1ccc([C@H]2CCc3c(c(C(=O)O)nn3C)C2)cc1
InChIInChI=1S/C18H21N3O3/c1-20(2)17(22)12-6-4-11(5-7-12)13-8-9-15-14(10-13)16(18(23)24)19-21(15)3/h4-7,13H,8-10H2,1-3H3,(H,23,24)/t13-/m0/s1
InChIKeyVOMCRJKBSWFVCS-ZDUSSCGKSA-N
XLogP2.09
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-[4-(dimethylcarbamoyl)phenyl]-1-methyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid?
The IUPAC name of (5S)-5-[4-(dimethylcarbamoyl)phenyl]-1-methyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid (CID 177303010) is (5S)-5-[4-(dimethylcarbamoyl)phenyl]-1-methyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid.
What is the SMILES notation for (5S)-5-[4-(dimethylcarbamoyl)phenyl]-1-methyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid?
The canonical SMILES for (5S)-5-[4-(dimethylcarbamoyl)phenyl]-1-methyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid is CN(C)C(=O)c1ccc([C@H]2CCc3c(c(C(=O)O)nn3C)C2)cc1.
What is the InChIKey of (5S)-5-[4-(dimethylcarbamoyl)phenyl]-1-methyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid?
The InChIKey is VOMCRJKBSWFVCS-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H21N3O3/c1-20(2)17(22)12-6-4-11(5-7-12)13-8-9-15-14(10-13)16(18(23)24)19-21(15)3/h4-7,13H,8-10H2,1-3H3,(H,23,24)/t13-/m0/s1.
What are the key properties of (5S)-5-[4-(dimethylcarbamoyl)phenyl]-1-methyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid?
(5S)-5-[4-(dimethylcarbamoyl)phenyl]-1-methyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid has a molecular weight of 327.38 g/mol, XLogP of 2.09, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[4-(dimethylcarbamoyl)phenyl]-1-methyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid is sourced from PubChem (CID 177303010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).