8-carbamoyl-7-chloro-6-pyridin-3-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylic acid

C14H13ClN4O3 — CID 141064669

IUPAC8-carbamoyl-7-chloro-6-pyridin-3-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylic acid
SMILESNC(=O)c1c(Cl)c(-c2cccnc2)n2c1CN(C(=O)O)CC2
InChIInChI=1S/C14H13ClN4O3/c15-11-10(13(16)20)9-7-18(14(21)22)4-5-19(9)12(11)8-2-1-3-17-6-8/h1-3,6H,4-5,7H2,(H2,16,20)(H,21,22)
InChIKeyKIRVLJUGNLNHMF-UHFFFAOYSA-N
MW320.74 g/mol
LogP1.80
Rot. Bonds2

About 8-carbamoyl-7-chloro-6-pyridin-3-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylic acid

8-carbamoyl-7-chloro-6-pyridin-3-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylic acid (PubChem CID 141064669) has the molecular formula C14H13ClN4O3 and a molecular weight of 320.74 g/mol. Its IUPAC name is 8-carbamoyl-7-chloro-6-pyridin-3-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name8-carbamoyl-7-chloro-6-pyridin-3-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylic acid
PubChem CID141064669
Molecular FormulaC14H13ClN4O3
Molecular Weight320.74 g/mol
Exact Mass320.07
IUPAC Name8-carbamoyl-7-chloro-6-pyridin-3-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylic acid
SMILESNC(=O)c1c(Cl)c(-c2cccnc2)n2c1CN(C(=O)O)CC2
InChIInChI=1S/C14H13ClN4O3/c15-11-10(13(16)20)9-7-18(14(21)22)4-5-19(9)12(11)8-2-1-3-17-6-8/h1-3,6H,4-5,7H2,(H2,16,20)(H,21,22)
InChIKeyKIRVLJUGNLNHMF-UHFFFAOYSA-N
XLogP1.80
TPSA101.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.74
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-carbamoyl-7-chloro-6-pyridin-3-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylic acid?
The IUPAC name of 8-carbamoyl-7-chloro-6-pyridin-3-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylic acid (CID 141064669) is 8-carbamoyl-7-chloro-6-pyridin-3-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylic acid.
What is the SMILES notation for 8-carbamoyl-7-chloro-6-pyridin-3-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylic acid?
The canonical SMILES for 8-carbamoyl-7-chloro-6-pyridin-3-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylic acid is NC(=O)c1c(Cl)c(-c2cccnc2)n2c1CN(C(=O)O)CC2.
What is the InChIKey of 8-carbamoyl-7-chloro-6-pyridin-3-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylic acid?
The InChIKey is KIRVLJUGNLNHMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN4O3/c15-11-10(13(16)20)9-7-18(14(21)22)4-5-19(9)12(11)8-2-1-3-17-6-8/h1-3,6H,4-5,7H2,(H2,16,20)(H,21,22).
What are the key properties of 8-carbamoyl-7-chloro-6-pyridin-3-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylic acid?
8-carbamoyl-7-chloro-6-pyridin-3-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylic acid has a molecular weight of 320.74 g/mol, XLogP of 1.80, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-carbamoyl-7-chloro-6-pyridin-3-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylic acid is sourced from PubChem (CID 141064669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).