12-(1-methylpyrazol-4-yl)-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene-3-carboxylic acid

C15H15N5O2 — CID 134328738

IUPAC12-(1-methylpyrazol-4-yl)-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene-3-carboxylic acid
SMILESCn1cc(-c2ccc3nc4c(n3c2)N(C(=O)O)CCC4)cn1
InChIInChI=1S/C15H15N5O2/c1-18-8-11(7-16-18)10-4-5-13-17-12-3-2-6-19(15(21)22)14(12)20(13)9-10/h4-5,7-9H,2-3,6H2,1H3,(H,21,22)
InChIKeyDNNHUUXZMBNBBW-UHFFFAOYSA-N
MW297.32 g/mol
LogP2.17
Rot. Bonds1

About 12-(1-methylpyrazol-4-yl)-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene-3-carboxylic acid

12-(1-methylpyrazol-4-yl)-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene-3-carboxylic acid (PubChem CID 134328738) has the molecular formula C15H15N5O2 and a molecular weight of 297.32 g/mol. Its IUPAC name is 12-(1-methylpyrazol-4-yl)-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene-3-carboxylic acid.

Molecular Properties

Compound Name12-(1-methylpyrazol-4-yl)-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene-3-carboxylic acid
PubChem CID134328738
Molecular FormulaC15H15N5O2
Molecular Weight297.32 g/mol
Exact Mass297.12
IUPAC Name12-(1-methylpyrazol-4-yl)-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene-3-carboxylic acid
SMILESCn1cc(-c2ccc3nc4c(n3c2)N(C(=O)O)CCC4)cn1
InChIInChI=1S/C15H15N5O2/c1-18-8-11(7-16-18)10-4-5-13-17-12-3-2-6-19(15(21)22)14(12)20(13)9-10/h4-5,7-9H,2-3,6H2,1H3,(H,21,22)
InChIKeyDNNHUUXZMBNBBW-UHFFFAOYSA-N
XLogP2.17
TPSA75.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.32
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 12-(1-methylpyrazol-4-yl)-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene-3-carboxylic acid?
The IUPAC name of 12-(1-methylpyrazol-4-yl)-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene-3-carboxylic acid (CID 134328738) is 12-(1-methylpyrazol-4-yl)-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene-3-carboxylic acid.
What is the SMILES notation for 12-(1-methylpyrazol-4-yl)-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene-3-carboxylic acid?
The canonical SMILES for 12-(1-methylpyrazol-4-yl)-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene-3-carboxylic acid is Cn1cc(-c2ccc3nc4c(n3c2)N(C(=O)O)CCC4)cn1.
What is the InChIKey of 12-(1-methylpyrazol-4-yl)-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene-3-carboxylic acid?
The InChIKey is DNNHUUXZMBNBBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N5O2/c1-18-8-11(7-16-18)10-4-5-13-17-12-3-2-6-19(15(21)22)14(12)20(13)9-10/h4-5,7-9H,2-3,6H2,1H3,(H,21,22).
What are the key properties of 12-(1-methylpyrazol-4-yl)-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene-3-carboxylic acid?
12-(1-methylpyrazol-4-yl)-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene-3-carboxylic acid has a molecular weight of 297.32 g/mol, XLogP of 2.17, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(1-methylpyrazol-4-yl)-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene-3-carboxylic acid is sourced from PubChem (CID 134328738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).