3-[(4aR,9aR)-4a-methyl-2,3,4,9a-tetrahydro-1H-carbazole-9-carbonyl]-1H-pyrazole-5-carboxylic acid

C18H19N3O3 — CID 167991991

IUPAC3-[(4aR,9aR)-4a-methyl-2,3,4,9a-tetrahydro-1H-carbazole-9-carbonyl]-1H-pyrazole-5-carboxylic acid
SMILESC[C@]12CCCC[C@H]1N(C(=O)c1cc(C(=O)O)[nH]n1)c1ccccc12
InChIInChI=1S/C18H19N3O3/c1-18-9-5-4-8-15(18)21(14-7-3-2-6-11(14)18)16(22)12-10-13(17(23)24)20-19-12/h2-3,6-7,10,15H,4-5,8-9H2,1H3,(H,19,20)(H,23,24)/t15-,18-/m1/s1
InChIKeyYRZOMWLWIRHZLJ-CRAIPNDOSA-N
MW325.37 g/mol
LogP2.97
Rot. Bonds2

About 3-[(4aR,9aR)-4a-methyl-2,3,4,9a-tetrahydro-1H-carbazole-9-carbonyl]-1H-pyrazole-5-carboxylic acid

3-[(4aR,9aR)-4a-methyl-2,3,4,9a-tetrahydro-1H-carbazole-9-carbonyl]-1H-pyrazole-5-carboxylic acid (PubChem CID 167991991) has the molecular formula C18H19N3O3 and a molecular weight of 325.37 g/mol. Its IUPAC name is 3-[(4aR,9aR)-4a-methyl-2,3,4,9a-tetrahydro-1H-carbazole-9-carbonyl]-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[(4aR,9aR)-4a-methyl-2,3,4,9a-tetrahydro-1H-carbazole-9-carbonyl]-1H-pyrazole-5-carboxylic acid
PubChem CID167991991
Molecular FormulaC18H19N3O3
Molecular Weight325.37 g/mol
Exact Mass325.14
IUPAC Name3-[(4aR,9aR)-4a-methyl-2,3,4,9a-tetrahydro-1H-carbazole-9-carbonyl]-1H-pyrazole-5-carboxylic acid
SMILESC[C@]12CCCC[C@H]1N(C(=O)c1cc(C(=O)O)[nH]n1)c1ccccc12
InChIInChI=1S/C18H19N3O3/c1-18-9-5-4-8-15(18)21(14-7-3-2-6-11(14)18)16(22)12-10-13(17(23)24)20-19-12/h2-3,6-7,10,15H,4-5,8-9H2,1H3,(H,19,20)(H,23,24)/t15-,18-/m1/s1
InChIKeyYRZOMWLWIRHZLJ-CRAIPNDOSA-N
XLogP2.97
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(4aR,9aR)-4a-methyl-2,3,4,9a-tetrahydro-1H-carbazole-9-carbonyl]-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 3-[(4aR,9aR)-4a-methyl-2,3,4,9a-tetrahydro-1H-carbazole-9-carbonyl]-1H-pyrazole-5-carboxylic acid (CID 167991991) is 3-[(4aR,9aR)-4a-methyl-2,3,4,9a-tetrahydro-1H-carbazole-9-carbonyl]-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-[(4aR,9aR)-4a-methyl-2,3,4,9a-tetrahydro-1H-carbazole-9-carbonyl]-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 3-[(4aR,9aR)-4a-methyl-2,3,4,9a-tetrahydro-1H-carbazole-9-carbonyl]-1H-pyrazole-5-carboxylic acid is C[C@]12CCCC[C@H]1N(C(=O)c1cc(C(=O)O)[nH]n1)c1ccccc12.
What is the InChIKey of 3-[(4aR,9aR)-4a-methyl-2,3,4,9a-tetrahydro-1H-carbazole-9-carbonyl]-1H-pyrazole-5-carboxylic acid?
The InChIKey is YRZOMWLWIRHZLJ-CRAIPNDOSA-N. The full InChI is InChI=1S/C18H19N3O3/c1-18-9-5-4-8-15(18)21(14-7-3-2-6-11(14)18)16(22)12-10-13(17(23)24)20-19-12/h2-3,6-7,10,15H,4-5,8-9H2,1H3,(H,19,20)(H,23,24)/t15-,18-/m1/s1.
What are the key properties of 3-[(4aR,9aR)-4a-methyl-2,3,4,9a-tetrahydro-1H-carbazole-9-carbonyl]-1H-pyrazole-5-carboxylic acid?
3-[(4aR,9aR)-4a-methyl-2,3,4,9a-tetrahydro-1H-carbazole-9-carbonyl]-1H-pyrazole-5-carboxylic acid has a molecular weight of 325.37 g/mol, XLogP of 2.97, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4aR,9aR)-4a-methyl-2,3,4,9a-tetrahydro-1H-carbazole-9-carbonyl]-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 167991991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).