3-[(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)amino]-3-thiophen-2-ylpropanoic acid

C15H19N3O2S — CID 43727793

IUPAC3-[(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)amino]-3-thiophen-2-ylpropanoic acid
SMILESCn1ncc2c1CCCC2NC(CC(=O)O)c1cccs1
InChIInChI=1S/C15H19N3O2S/c1-18-13-5-2-4-11(10(13)9-16-18)17-12(8-15(19)20)14-6-3-7-21-14/h3,6-7,9,11-12,17H,2,4-5,8H2,1H3,(H,19,20)
InChIKeyHITHKAHWEWKFFI-UHFFFAOYSA-N
MW305.40 g/mol
LogP2.66
Rot. Bonds5

About 3-[(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)amino]-3-thiophen-2-ylpropanoic acid

3-[(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)amino]-3-thiophen-2-ylpropanoic acid (PubChem CID 43727793) has the molecular formula C15H19N3O2S and a molecular weight of 305.40 g/mol. Its IUPAC name is 3-[(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)amino]-3-thiophen-2-ylpropanoic acid.

Molecular Properties

Compound Name3-[(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)amino]-3-thiophen-2-ylpropanoic acid
PubChem CID43727793
Molecular FormulaC15H19N3O2S
Molecular Weight305.40 g/mol
Exact Mass305.12
IUPAC Name3-[(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)amino]-3-thiophen-2-ylpropanoic acid
SMILESCn1ncc2c1CCCC2NC(CC(=O)O)c1cccs1
InChIInChI=1S/C15H19N3O2S/c1-18-13-5-2-4-11(10(13)9-16-18)17-12(8-15(19)20)14-6-3-7-21-14/h3,6-7,9,11-12,17H,2,4-5,8H2,1H3,(H,19,20)
InChIKeyHITHKAHWEWKFFI-UHFFFAOYSA-N
XLogP2.66
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)-3-thiophen-2-ylpropanoic acid
CID 62842660
3-(cyclooctylamino)-3-thiophen-2-ylpropanoic acid
CID 43727644
2-[2-[(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)amino]-2-oxoethyl]sulfanylacetic acid
CID 104569374
(2S)-2-amino-N-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)-3-phenylpropanamide
CID 119293122
2-[(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)amino]benzoic acid
CID 43254716
3-(3,4-dihydro-1H-isothiochromen-4-ylamino)-3-thiophen-2-ylpropanoic acid
CID 43787540
N-benzyl-1-methyl-4,5,6,7-tetrahydroindazol-4-amine
CID 43247637
3-amino-3-methyl-N-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)butanamide
CID 64683649
N-[1-(5-fluoro-2-pyridinyl)propyl]-1-methyl-4,5,6,7-tetrahydroindazol-4-amine
CID 115938578
1-[(2R)-2-anilino-3-methylbutyl]-3-[(4R)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]urea
CID 94052333
2-amino-N-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)butanamide
CID 43712088
3-amino-2-methyl-N-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)propanamide
CID 62669622

Frequently Asked Questions

What is the IUPAC name of 3-[(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)amino]-3-thiophen-2-ylpropanoic acid?
The IUPAC name of 3-[(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)amino]-3-thiophen-2-ylpropanoic acid (CID 43727793) is 3-[(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)amino]-3-thiophen-2-ylpropanoic acid.
What is the SMILES notation for 3-[(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)amino]-3-thiophen-2-ylpropanoic acid?
The canonical SMILES for 3-[(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)amino]-3-thiophen-2-ylpropanoic acid is Cn1ncc2c1CCCC2NC(CC(=O)O)c1cccs1.
What is the InChIKey of 3-[(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)amino]-3-thiophen-2-ylpropanoic acid?
The InChIKey is HITHKAHWEWKFFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2S/c1-18-13-5-2-4-11(10(13)9-16-18)17-12(8-15(19)20)14-6-3-7-21-14/h3,6-7,9,11-12,17H,2,4-5,8H2,1H3,(H,19,20).
What are the key properties of 3-[(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)amino]-3-thiophen-2-ylpropanoic acid?
3-[(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)amino]-3-thiophen-2-ylpropanoic acid has a molecular weight of 305.40 g/mol, XLogP of 2.66, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)amino]-3-thiophen-2-ylpropanoic acid is sourced from PubChem (CID 43727793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).