(1-ethylpyrazol-3-yl)-[(1R,9S)-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]methanone

C16H19N5O — CID 110196661

IUPAC(1-ethylpyrazol-3-yl)-[(1R,9S)-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]methanone
SMILESCCn1ccc(C(=O)N2[C@H]3CC[C@@H]2c2cnc(C)nc2C3)n1
InChIInChI=1S/C16H19N5O/c1-3-20-7-6-13(19-20)16(22)21-11-4-5-15(21)12-9-17-10(2)18-14(12)8-11/h6-7,9,11,15H,3-5,8H2,1-2H3/t11-,15+/m0/s1
InChIKeyGEMAFNRAWWZIBT-XHDPSFHLSA-N
MW297.36 g/mol
LogP1.90
Rot. Bonds2

About (1-ethylpyrazol-3-yl)-[(1R,9S)-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]methanone

(1-ethylpyrazol-3-yl)-[(1R,9S)-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]methanone (PubChem CID 110196661) has the molecular formula C16H19N5O and a molecular weight of 297.36 g/mol. Its IUPAC name is (1-ethylpyrazol-3-yl)-[(1R,9S)-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]methanone.

Molecular Properties

Compound Name(1-ethylpyrazol-3-yl)-[(1R,9S)-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]methanone
PubChem CID110196661
Molecular FormulaC16H19N5O
Molecular Weight297.36 g/mol
Exact Mass297.16
IUPAC Name(1-ethylpyrazol-3-yl)-[(1R,9S)-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]methanone
SMILESCCn1ccc(C(=O)N2[C@H]3CC[C@@H]2c2cnc(C)nc2C3)n1
InChIInChI=1S/C16H19N5O/c1-3-20-7-6-13(19-20)16(22)21-11-4-5-15(21)12-9-17-10(2)18-14(12)8-11/h6-7,9,11,15H,3-5,8H2,1-2H3/t11-,15+/m0/s1
InChIKeyGEMAFNRAWWZIBT-XHDPSFHLSA-N
XLogP1.90
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1-ethylpyrazol-3-yl)-[(1R,9S)-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]methanone?
The IUPAC name of (1-ethylpyrazol-3-yl)-[(1R,9S)-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]methanone (CID 110196661) is (1-ethylpyrazol-3-yl)-[(1R,9S)-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]methanone.
What is the SMILES notation for (1-ethylpyrazol-3-yl)-[(1R,9S)-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]methanone?
The canonical SMILES for (1-ethylpyrazol-3-yl)-[(1R,9S)-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]methanone is CCn1ccc(C(=O)N2[C@H]3CC[C@@H]2c2cnc(C)nc2C3)n1.
What is the InChIKey of (1-ethylpyrazol-3-yl)-[(1R,9S)-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]methanone?
The InChIKey is GEMAFNRAWWZIBT-XHDPSFHLSA-N. The full InChI is InChI=1S/C16H19N5O/c1-3-20-7-6-13(19-20)16(22)21-11-4-5-15(21)12-9-17-10(2)18-14(12)8-11/h6-7,9,11,15H,3-5,8H2,1-2H3/t11-,15+/m0/s1.
What are the key properties of (1-ethylpyrazol-3-yl)-[(1R,9S)-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]methanone?
(1-ethylpyrazol-3-yl)-[(1R,9S)-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]methanone has a molecular weight of 297.36 g/mol, XLogP of 1.90, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethylpyrazol-3-yl)-[(1R,9S)-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]methanone is sourced from PubChem (CID 110196661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).