3-[3-[6-[(3-methoxy-1-methylpyrazole-4-carbonyl)amino]-2-pyridinyl]-1,2,4-triazol-4-yl]pyrrolidine-1-carboxylic acid

C18H20N8O4 — CID 146381549

IUPAC3-[3-[6-[(3-methoxy-1-methylpyrazole-4-carbonyl)amino]-2-pyridinyl]-1,2,4-triazol-4-yl]pyrrolidine-1-carboxylic acid
SMILESCOc1nn(C)cc1C(=O)Nc1cccc(-c2nncn2C2CCN(C(=O)O)C2)n1
InChIInChI=1S/C18H20N8O4/c1-24-9-12(17(23-24)30-2)16(27)21-14-5-3-4-13(20-14)15-22-19-10-26(15)11-6-7-25(8-11)18(28)29/h3-5,9-11H,6-8H2,1-2H3,(H,28,29)(H,20,21,27)
InChIKeyNPNRUPPFDFWQMW-UHFFFAOYSA-N
MW412.41 g/mol
LogP1.26
Rot. Bonds5

About 3-[3-[6-[(3-methoxy-1-methylpyrazole-4-carbonyl)amino]-2-pyridinyl]-1,2,4-triazol-4-yl]pyrrolidine-1-carboxylic acid

3-[3-[6-[(3-methoxy-1-methylpyrazole-4-carbonyl)amino]-2-pyridinyl]-1,2,4-triazol-4-yl]pyrrolidine-1-carboxylic acid (PubChem CID 146381549) has the molecular formula C18H20N8O4 and a molecular weight of 412.41 g/mol. Its IUPAC name is 3-[3-[6-[(3-methoxy-1-methylpyrazole-4-carbonyl)amino]-2-pyridinyl]-1,2,4-triazol-4-yl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[3-[6-[(3-methoxy-1-methylpyrazole-4-carbonyl)amino]-2-pyridinyl]-1,2,4-triazol-4-yl]pyrrolidine-1-carboxylic acid
PubChem CID146381549
Molecular FormulaC18H20N8O4
Molecular Weight412.41 g/mol
Exact Mass412.16
IUPAC Name3-[3-[6-[(3-methoxy-1-methylpyrazole-4-carbonyl)amino]-2-pyridinyl]-1,2,4-triazol-4-yl]pyrrolidine-1-carboxylic acid
SMILESCOc1nn(C)cc1C(=O)Nc1cccc(-c2nncn2C2CCN(C(=O)O)C2)n1
InChIInChI=1S/C18H20N8O4/c1-24-9-12(17(23-24)30-2)16(27)21-14-5-3-4-13(20-14)15-22-19-10-26(15)11-6-7-25(8-11)18(28)29/h3-5,9-11H,6-8H2,1-2H3,(H,28,29)(H,20,21,27)
InChIKeyNPNRUPPFDFWQMW-UHFFFAOYSA-N
XLogP1.26
TPSA140.29 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.41
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[6-[(3-methoxy-1-methylpyrazole-4-carbonyl)amino]-2-pyridinyl]-1,2,4-triazol-4-yl]pyrrolidine-1-carboxylic acid?
The IUPAC name of 3-[3-[6-[(3-methoxy-1-methylpyrazole-4-carbonyl)amino]-2-pyridinyl]-1,2,4-triazol-4-yl]pyrrolidine-1-carboxylic acid (CID 146381549) is 3-[3-[6-[(3-methoxy-1-methylpyrazole-4-carbonyl)amino]-2-pyridinyl]-1,2,4-triazol-4-yl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for 3-[3-[6-[(3-methoxy-1-methylpyrazole-4-carbonyl)amino]-2-pyridinyl]-1,2,4-triazol-4-yl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for 3-[3-[6-[(3-methoxy-1-methylpyrazole-4-carbonyl)amino]-2-pyridinyl]-1,2,4-triazol-4-yl]pyrrolidine-1-carboxylic acid is COc1nn(C)cc1C(=O)Nc1cccc(-c2nncn2C2CCN(C(=O)O)C2)n1.
What is the InChIKey of 3-[3-[6-[(3-methoxy-1-methylpyrazole-4-carbonyl)amino]-2-pyridinyl]-1,2,4-triazol-4-yl]pyrrolidine-1-carboxylic acid?
The InChIKey is NPNRUPPFDFWQMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N8O4/c1-24-9-12(17(23-24)30-2)16(27)21-14-5-3-4-13(20-14)15-22-19-10-26(15)11-6-7-25(8-11)18(28)29/h3-5,9-11H,6-8H2,1-2H3,(H,28,29)(H,20,21,27).
What are the key properties of 3-[3-[6-[(3-methoxy-1-methylpyrazole-4-carbonyl)amino]-2-pyridinyl]-1,2,4-triazol-4-yl]pyrrolidine-1-carboxylic acid?
3-[3-[6-[(3-methoxy-1-methylpyrazole-4-carbonyl)amino]-2-pyridinyl]-1,2,4-triazol-4-yl]pyrrolidine-1-carboxylic acid has a molecular weight of 412.41 g/mol, XLogP of 1.26, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[6-[(3-methoxy-1-methylpyrazole-4-carbonyl)amino]-2-pyridinyl]-1,2,4-triazol-4-yl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 146381549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).