2-(1-methylpyrazol-3-yl)-5,6,7,8-tetrahydroquinazoline-6-carboxylic acid

C13H14N4O2 — CID 81423073

IUPAC2-(1-methylpyrazol-3-yl)-5,6,7,8-tetrahydroquinazoline-6-carboxylic acid
SMILESCn1ccc(-c2ncc3c(n2)CCC(C(=O)O)C3)n1
InChIInChI=1S/C13H14N4O2/c1-17-5-4-11(16-17)12-14-7-9-6-8(13(18)19)2-3-10(9)15-12/h4-5,7-8H,2-3,6H2,1H3,(H,18,19)
InChIKeyQEGKTAIKHXQBIW-UHFFFAOYSA-N
MW258.28 g/mol
LogP1.07
Rot. Bonds2

About 2-(1-methylpyrazol-3-yl)-5,6,7,8-tetrahydroquinazoline-6-carboxylic acid

2-(1-methylpyrazol-3-yl)-5,6,7,8-tetrahydroquinazoline-6-carboxylic acid (PubChem CID 81423073) has the molecular formula C13H14N4O2 and a molecular weight of 258.28 g/mol. Its IUPAC name is 2-(1-methylpyrazol-3-yl)-5,6,7,8-tetrahydroquinazoline-6-carboxylic acid.

Molecular Properties

Compound Name2-(1-methylpyrazol-3-yl)-5,6,7,8-tetrahydroquinazoline-6-carboxylic acid
PubChem CID81423073
Molecular FormulaC13H14N4O2
Molecular Weight258.28 g/mol
Exact Mass258.11
IUPAC Name2-(1-methylpyrazol-3-yl)-5,6,7,8-tetrahydroquinazoline-6-carboxylic acid
SMILESCn1ccc(-c2ncc3c(n2)CCC(C(=O)O)C3)n1
InChIInChI=1S/C13H14N4O2/c1-17-5-4-11(16-17)12-14-7-9-6-8(13(18)19)2-3-10(9)15-12/h4-5,7-8H,2-3,6H2,1H3,(H,18,19)
InChIKeyQEGKTAIKHXQBIW-UHFFFAOYSA-N
XLogP1.07
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1-methylpyrazol-3-yl)-5,6,7,8-tetrahydroquinazoline-6-carboxylic acid?
The IUPAC name of 2-(1-methylpyrazol-3-yl)-5,6,7,8-tetrahydroquinazoline-6-carboxylic acid (CID 81423073) is 2-(1-methylpyrazol-3-yl)-5,6,7,8-tetrahydroquinazoline-6-carboxylic acid.
What is the SMILES notation for 2-(1-methylpyrazol-3-yl)-5,6,7,8-tetrahydroquinazoline-6-carboxylic acid?
The canonical SMILES for 2-(1-methylpyrazol-3-yl)-5,6,7,8-tetrahydroquinazoline-6-carboxylic acid is Cn1ccc(-c2ncc3c(n2)CCC(C(=O)O)C3)n1.
What is the InChIKey of 2-(1-methylpyrazol-3-yl)-5,6,7,8-tetrahydroquinazoline-6-carboxylic acid?
The InChIKey is QEGKTAIKHXQBIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O2/c1-17-5-4-11(16-17)12-14-7-9-6-8(13(18)19)2-3-10(9)15-12/h4-5,7-8H,2-3,6H2,1H3,(H,18,19).
What are the key properties of 2-(1-methylpyrazol-3-yl)-5,6,7,8-tetrahydroquinazoline-6-carboxylic acid?
2-(1-methylpyrazol-3-yl)-5,6,7,8-tetrahydroquinazoline-6-carboxylic acid has a molecular weight of 258.28 g/mol, XLogP of 1.07, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylpyrazol-3-yl)-5,6,7,8-tetrahydroquinazoline-6-carboxylic acid is sourced from PubChem (CID 81423073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).