4-(2,3-dihydroindol-1-ylmethyl)-1H-pyrazole-5-carboxylic acid

C13H13N3O2 — CID 117216569

IUPAC4-(2,3-dihydroindol-1-ylmethyl)-1H-pyrazole-5-carboxylic acid
SMILESO=C(O)c1[nH]ncc1CN1CCc2ccccc21
InChIInChI=1S/C13H13N3O2/c17-13(18)12-10(7-14-15-12)8-16-6-5-9-3-1-2-4-11(9)16/h1-4,7H,5-6,8H2,(H,14,15)(H,17,18)
InChIKeyIXIOEEZVYWFYJR-UHFFFAOYSA-N
MW243.27 g/mol
LogP1.67
Rot. Bonds3

About 4-(2,3-dihydroindol-1-ylmethyl)-1H-pyrazole-5-carboxylic acid

4-(2,3-dihydroindol-1-ylmethyl)-1H-pyrazole-5-carboxylic acid (PubChem CID 117216569) has the molecular formula C13H13N3O2 and a molecular weight of 243.27 g/mol. Its IUPAC name is 4-(2,3-dihydroindol-1-ylmethyl)-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name4-(2,3-dihydroindol-1-ylmethyl)-1H-pyrazole-5-carboxylic acid
PubChem CID117216569
Molecular FormulaC13H13N3O2
Molecular Weight243.27 g/mol
Exact Mass243.10
IUPAC Name4-(2,3-dihydroindol-1-ylmethyl)-1H-pyrazole-5-carboxylic acid
SMILESO=C(O)c1[nH]ncc1CN1CCc2ccccc21
InChIInChI=1S/C13H13N3O2/c17-13(18)12-10(7-14-15-12)8-16-6-5-9-3-1-2-4-11(9)16/h1-4,7H,5-6,8H2,(H,14,15)(H,17,18)
InChIKeyIXIOEEZVYWFYJR-UHFFFAOYSA-N
XLogP1.67
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.27
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]-2,3-dihydroindole
CID 75401554
4-[[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]methyl]-1H-pyrazole-5-carboxylic acid
CID 91775235
4-(pyrrolidin-1-ylmethyl)-1H-pyrazole-5-carboxylic acid
CID 117216590
3-(2,3-dihydroindol-1-ylmethyl)-4-fluorobenzoic acid
CID 63074922
4-(2,3-dihydroindol-1-ylmethyl)-5-methyl-1,2-oxazole
CID 121174038
2-(2,3-dihydroindol-1-ylmethyl)-1,3-oxazole-4-carboxylic acid
CID 82294084
2-(2,3-dihydroindol-1-yl)acetate
CID 6935608
N-[2-(2,3-dihydroindol-1-ylmethyl)phenyl]-1,2,5-thiadiazole-3-carboxamide
CID 51121393
4-[(1-ethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]-1H-pyrazole-5-carboxylic acid
CID 56866952
2-(2,3-dihydroindol-1-ylmethyl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 82124117
3-amino-N-[2-(2,3-dihydroindol-1-ylmethyl)phenyl]propanamide
CID 119853062
1-[(2-chloro-3-pyridinyl)methyl]-2,3-dihydroindole
CID 62470174

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydroindol-1-ylmethyl)-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 4-(2,3-dihydroindol-1-ylmethyl)-1H-pyrazole-5-carboxylic acid (CID 117216569) is 4-(2,3-dihydroindol-1-ylmethyl)-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 4-(2,3-dihydroindol-1-ylmethyl)-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 4-(2,3-dihydroindol-1-ylmethyl)-1H-pyrazole-5-carboxylic acid is O=C(O)c1[nH]ncc1CN1CCc2ccccc21.
What is the InChIKey of 4-(2,3-dihydroindol-1-ylmethyl)-1H-pyrazole-5-carboxylic acid?
The InChIKey is IXIOEEZVYWFYJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2/c17-13(18)12-10(7-14-15-12)8-16-6-5-9-3-1-2-4-11(9)16/h1-4,7H,5-6,8H2,(H,14,15)(H,17,18).
What are the key properties of 4-(2,3-dihydroindol-1-ylmethyl)-1H-pyrazole-5-carboxylic acid?
4-(2,3-dihydroindol-1-ylmethyl)-1H-pyrazole-5-carboxylic acid has a molecular weight of 243.27 g/mol, XLogP of 1.67, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydroindol-1-ylmethyl)-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 117216569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).