2-amino-3-[7-(1,3-dihydropyrazol-2-yl)-1H-indol-3-yl]propanoic acid

C14H16N4O2 — CID 162462323

IUPAC2-amino-3-[7-(1,3-dihydropyrazol-2-yl)-1H-indol-3-yl]propanoic acid
SMILESNC(Cc1c[nH]c2c(N3CC=CN3)cccc12)C(=O)O
InChIInChI=1S/C14H16N4O2/c15-11(14(19)20)7-9-8-16-13-10(9)3-1-4-12(13)18-6-2-5-17-18/h1-5,8,11,16-17H,6-7,15H2,(H,19,20)
InChIKeyDPPKHQIITPQLIZ-UHFFFAOYSA-N
MW272.31 g/mol
LogP0.96
Rot. Bonds4

About 2-amino-3-[7-(1,3-dihydropyrazol-2-yl)-1H-indol-3-yl]propanoic acid

2-amino-3-[7-(1,3-dihydropyrazol-2-yl)-1H-indol-3-yl]propanoic acid (PubChem CID 162462323) has the molecular formula C14H16N4O2 and a molecular weight of 272.31 g/mol. Its IUPAC name is 2-amino-3-[7-(1,3-dihydropyrazol-2-yl)-1H-indol-3-yl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[7-(1,3-dihydropyrazol-2-yl)-1H-indol-3-yl]propanoic acid
PubChem CID162462323
Molecular FormulaC14H16N4O2
Molecular Weight272.31 g/mol
Exact Mass272.13
IUPAC Name2-amino-3-[7-(1,3-dihydropyrazol-2-yl)-1H-indol-3-yl]propanoic acid
SMILESNC(Cc1c[nH]c2c(N3CC=CN3)cccc12)C(=O)O
InChIInChI=1S/C14H16N4O2/c15-11(14(19)20)7-9-8-16-13-10(9)3-1-4-12(13)18-6-2-5-17-18/h1-5,8,11,16-17H,6-7,15H2,(H,19,20)
InChIKeyDPPKHQIITPQLIZ-UHFFFAOYSA-N
XLogP0.96
TPSA94.38 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.31
LogP ≤ 50.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-3-(7-methylsulfanyl-1H-indol-3-yl)propanoic acid
CID 122499498
(2S)-2-amino-3-(7-formyl-1H-indol-3-yl)propanoic acid
CID 102224703
(2S)-2-amino-3-(7-prop-2-enyl-1H-indol-3-yl)propanoic acid
CID 138470175
2-amino-3-(7-methoxy-1H-indol-3-yl)propanoic acid;ethane
CID 145142398
2-amino-3-(7-phenyl-1H-indol-3-yl)propanoic acid;ethane
CID 145142322
2-amino-3-(1H-indol-3-yl)propanoic acid;dihydrate
CID 86010535
(2S)-2-amino-3-[7-(1-methylpyrazol-3-yl)-1H-indol-3-yl]propanoic acid
CID 172529051
(2S)-2-amino-3-(1H-indol-3-yl)(1,2,3-13C3)propanoic acid
CID 162642150
(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid
CID 6305
(2S)-2-amino-3-(7-phenanthren-4-yl-1H-indol-3-yl)propanoic acid
CID 162462330
(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;manganese
CID 159424306
CID 70188356
CID 70188356

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[7-(1,3-dihydropyrazol-2-yl)-1H-indol-3-yl]propanoic acid?
The IUPAC name of 2-amino-3-[7-(1,3-dihydropyrazol-2-yl)-1H-indol-3-yl]propanoic acid (CID 162462323) is 2-amino-3-[7-(1,3-dihydropyrazol-2-yl)-1H-indol-3-yl]propanoic acid.
What is the SMILES notation for 2-amino-3-[7-(1,3-dihydropyrazol-2-yl)-1H-indol-3-yl]propanoic acid?
The canonical SMILES for 2-amino-3-[7-(1,3-dihydropyrazol-2-yl)-1H-indol-3-yl]propanoic acid is NC(Cc1c[nH]c2c(N3CC=CN3)cccc12)C(=O)O.
What is the InChIKey of 2-amino-3-[7-(1,3-dihydropyrazol-2-yl)-1H-indol-3-yl]propanoic acid?
The InChIKey is DPPKHQIITPQLIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O2/c15-11(14(19)20)7-9-8-16-13-10(9)3-1-4-12(13)18-6-2-5-17-18/h1-5,8,11,16-17H,6-7,15H2,(H,19,20).
What are the key properties of 2-amino-3-[7-(1,3-dihydropyrazol-2-yl)-1H-indol-3-yl]propanoic acid?
2-amino-3-[7-(1,3-dihydropyrazol-2-yl)-1H-indol-3-yl]propanoic acid has a molecular weight of 272.31 g/mol, XLogP of 0.96, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[7-(1,3-dihydropyrazol-2-yl)-1H-indol-3-yl]propanoic acid is sourced from PubChem (CID 162462323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).