4-(4-amino-4-oxobut-1-ynyl)-1H-pyrrole-2-carboxylic acid

C9H8N2O3 — CID 170472788

IUPAC4-(4-amino-4-oxobut-1-ynyl)-1H-pyrrole-2-carboxylic acid
SMILESNC(=O)CC#Cc1c[nH]c(C(=O)O)c1
InChIInChI=1S/C9H8N2O3/c10-8(12)3-1-2-6-4-7(9(13)14)11-5-6/h4-5,11H,3H2,(H2,10,12)(H,13,14)
InChIKeyWPPRVERIWRFRBQ-UHFFFAOYSA-N
MW192.17 g/mol
LogP-0.06
Rot. Bonds2

About 4-(4-amino-4-oxobut-1-ynyl)-1H-pyrrole-2-carboxylic acid

4-(4-amino-4-oxobut-1-ynyl)-1H-pyrrole-2-carboxylic acid (PubChem CID 170472788) has the molecular formula C9H8N2O3 and a molecular weight of 192.17 g/mol. Its IUPAC name is 4-(4-amino-4-oxobut-1-ynyl)-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-(4-amino-4-oxobut-1-ynyl)-1H-pyrrole-2-carboxylic acid
PubChem CID170472788
Molecular FormulaC9H8N2O3
Molecular Weight192.17 g/mol
Exact Mass192.05
IUPAC Name4-(4-amino-4-oxobut-1-ynyl)-1H-pyrrole-2-carboxylic acid
SMILESNC(=O)CC#Cc1c[nH]c(C(=O)O)c1
InChIInChI=1S/C9H8N2O3/c10-8(12)3-1-2-6-4-7(9(13)14)11-5-6/h4-5,11H,3H2,(H2,10,12)(H,13,14)
InChIKeyWPPRVERIWRFRBQ-UHFFFAOYSA-N
XLogP-0.06
TPSA96.18 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.17
LogP ≤ 5-0.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

5-(4-amino-4-oxobut-1-ynyl)-2-fluoropyridine-3-carboxylic acid
CID 170473449
4-(4-amino-3-bromophenyl)but-3-ynamide
CID 170474119
4-(2,6-difluoro-4-pyridinyl)but-3-ynamide
CID 170474131
4-(4-chlorophenyl)but-3-ynamide
CID 170472446
4-(4-chloro-3,5-difluorophenyl)but-3-ynamide
CID 170472850
4-(3,5-dimethoxyphenyl)but-3-ynamide
CID 170473319
4-(3-formyl-1H-indol-6-yl)but-3-ynamide
CID 170473819
4-(3-anilinophenyl)but-3-ynamide
CID 170474005
4-(4-piperazin-1-ylphenyl)but-3-ynamide
CID 170473841
4-[2-(trifluoromethyl)pyrimidin-5-yl]but-3-ynamide
CID 170473388
4-(2-methoxypyrimidin-5-yl)but-3-ynamide
CID 170472712
4-(2-fluoropyrimidin-5-yl)but-3-ynamide
CID 170472464

Frequently Asked Questions

What is the IUPAC name of 4-(4-amino-4-oxobut-1-ynyl)-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 4-(4-amino-4-oxobut-1-ynyl)-1H-pyrrole-2-carboxylic acid (CID 170472788) is 4-(4-amino-4-oxobut-1-ynyl)-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-(4-amino-4-oxobut-1-ynyl)-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 4-(4-amino-4-oxobut-1-ynyl)-1H-pyrrole-2-carboxylic acid is NC(=O)CC#Cc1c[nH]c(C(=O)O)c1.
What is the InChIKey of 4-(4-amino-4-oxobut-1-ynyl)-1H-pyrrole-2-carboxylic acid?
The InChIKey is WPPRVERIWRFRBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O3/c10-8(12)3-1-2-6-4-7(9(13)14)11-5-6/h4-5,11H,3H2,(H2,10,12)(H,13,14).
What are the key properties of 4-(4-amino-4-oxobut-1-ynyl)-1H-pyrrole-2-carboxylic acid?
4-(4-amino-4-oxobut-1-ynyl)-1H-pyrrole-2-carboxylic acid has a molecular weight of 192.17 g/mol, XLogP of -0.06, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-amino-4-oxobut-1-ynyl)-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 170472788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).