3-(2-propan-2-yl-1,3-dihydroisoindol-5-yl)-1H-pyrazole-5-carboxylic acid

C15H17N3O2 — CID 117431114

IUPAC3-(2-propan-2-yl-1,3-dihydroisoindol-5-yl)-1H-pyrazole-5-carboxylic acid
SMILESCC(C)N1Cc2ccc(-c3cc(C(=O)O)[nH]n3)cc2C1
InChIInChI=1S/C15H17N3O2/c1-9(2)18-7-11-4-3-10(5-12(11)8-18)13-6-14(15(19)20)17-16-13/h3-6,9H,7-8H2,1-2H3,(H,16,17)(H,19,20)
InChIKeyWTRVECNNYMUSKQ-UHFFFAOYSA-N
MW271.32 g/mol
LogP2.50
Rot. Bonds3

About 3-(2-propan-2-yl-1,3-dihydroisoindol-5-yl)-1H-pyrazole-5-carboxylic acid

3-(2-propan-2-yl-1,3-dihydroisoindol-5-yl)-1H-pyrazole-5-carboxylic acid (PubChem CID 117431114) has the molecular formula C15H17N3O2 and a molecular weight of 271.32 g/mol. Its IUPAC name is 3-(2-propan-2-yl-1,3-dihydroisoindol-5-yl)-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(2-propan-2-yl-1,3-dihydroisoindol-5-yl)-1H-pyrazole-5-carboxylic acid
PubChem CID117431114
Molecular FormulaC15H17N3O2
Molecular Weight271.32 g/mol
Exact Mass271.13
IUPAC Name3-(2-propan-2-yl-1,3-dihydroisoindol-5-yl)-1H-pyrazole-5-carboxylic acid
SMILESCC(C)N1Cc2ccc(-c3cc(C(=O)O)[nH]n3)cc2C1
InChIInChI=1S/C15H17N3O2/c1-9(2)18-7-11-4-3-10(5-12(11)8-18)13-6-14(15(19)20)17-16-13/h3-6,9H,7-8H2,1-2H3,(H,16,17)(H,19,20)
InChIKeyWTRVECNNYMUSKQ-UHFFFAOYSA-N
XLogP2.50
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2-propan-2-yl-1,3-dihydroisoindol-5-yl)-1,2-oxazole-5-carboxylic acid
CID 117433603
3-(1,3-dihydro-2-benzofuran-5-yl)-1H-pyrazole-5-carboxylic acid
CID 82390931
5-(2-propan-2-yl-1,3-dihydroisoindol-5-yl)-1,2-oxazole-3-carboxylic acid
CID 117433591
3-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)-1H-pyrazole-5-carboxylic acid
CID 82306077
3-(2-methyl-2,3-dihydro-1-benzothiophen-6-yl)-1H-pyrazole-5-carboxylic acid
CID 117404962
3-(3-hydroxy-4-methylphenyl)-1H-pyrazole-5-carboxylic acid
CID 117310670
3-[4-(2-hydroxypropyl)phenyl]-1H-pyrazole-5-carboxylic acid
CID 117367670
3-(3-phenyl-4-propan-2-ylphenyl)-1H-pyrazole-5-carboxylic acid
CID 117491617
3-(8-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)-1H-pyrazole-5-carboxylic acid
CID 117394175
3-[3-(difluoromethyl)-4-methylphenyl]-1H-pyrazole-5-carboxylic acid
CID 117383202
3-(2H-benzotriazol-5-yl)-1H-pyrazole-5-carboxylic acid
CID 117329834
3-[4-(1-methylazetidin-3-yl)phenyl]-1H-pyrazole-5-carboxylic acid
CID 117396305

Frequently Asked Questions

What is the IUPAC name of 3-(2-propan-2-yl-1,3-dihydroisoindol-5-yl)-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 3-(2-propan-2-yl-1,3-dihydroisoindol-5-yl)-1H-pyrazole-5-carboxylic acid (CID 117431114) is 3-(2-propan-2-yl-1,3-dihydroisoindol-5-yl)-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-(2-propan-2-yl-1,3-dihydroisoindol-5-yl)-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 3-(2-propan-2-yl-1,3-dihydroisoindol-5-yl)-1H-pyrazole-5-carboxylic acid is CC(C)N1Cc2ccc(-c3cc(C(=O)O)[nH]n3)cc2C1.
What is the InChIKey of 3-(2-propan-2-yl-1,3-dihydroisoindol-5-yl)-1H-pyrazole-5-carboxylic acid?
The InChIKey is WTRVECNNYMUSKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2/c1-9(2)18-7-11-4-3-10(5-12(11)8-18)13-6-14(15(19)20)17-16-13/h3-6,9H,7-8H2,1-2H3,(H,16,17)(H,19,20).
What are the key properties of 3-(2-propan-2-yl-1,3-dihydroisoindol-5-yl)-1H-pyrazole-5-carboxylic acid?
3-(2-propan-2-yl-1,3-dihydroisoindol-5-yl)-1H-pyrazole-5-carboxylic acid has a molecular weight of 271.32 g/mol, XLogP of 2.50, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-propan-2-yl-1,3-dihydroisoindol-5-yl)-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 117431114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).