(1S,9R)-12-[(1-propan-2-ylpyrazol-4-yl)methyl]-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene

C15H22N6O — CID 118792038

IUPAC(1S,9R)-12-[(1-propan-2-ylpyrazol-4-yl)methyl]-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene
SMILESCC(C)n1cc(CN2CC[C@H]3OCc4cnnn4[C@H]3C2)cn1
InChIInChI=1S/C15H22N6O/c1-11(2)20-8-12(5-17-20)7-19-4-3-15-14(9-19)21-13(10-22-15)6-16-18-21/h5-6,8,11,14-15H,3-4,7,9-10H2,1-2H3/t14-,15+/m0/s1
InChIKeyPGRRHGUXXOJPKN-LSDHHAIUSA-N
MW302.38 g/mol
LogP1.40
Rot. Bonds3

About (1S,9R)-12-[(1-propan-2-ylpyrazol-4-yl)methyl]-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene

(1S,9R)-12-[(1-propan-2-ylpyrazol-4-yl)methyl]-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene (PubChem CID 118792038) has the molecular formula C15H22N6O and a molecular weight of 302.38 g/mol. Its IUPAC name is (1S,9R)-12-[(1-propan-2-ylpyrazol-4-yl)methyl]-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene.

Molecular Properties

Compound Name(1S,9R)-12-[(1-propan-2-ylpyrazol-4-yl)methyl]-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene
PubChem CID118792038
Molecular FormulaC15H22N6O
Molecular Weight302.38 g/mol
Exact Mass302.19
IUPAC Name(1S,9R)-12-[(1-propan-2-ylpyrazol-4-yl)methyl]-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene
SMILESCC(C)n1cc(CN2CC[C@H]3OCc4cnnn4[C@H]3C2)cn1
InChIInChI=1S/C15H22N6O/c1-11(2)20-8-12(5-17-20)7-19-4-3-15-14(9-19)21-13(10-22-15)6-16-18-21/h5-6,8,11,14-15H,3-4,7,9-10H2,1-2H3/t14-,15+/m0/s1
InChIKeyPGRRHGUXXOJPKN-LSDHHAIUSA-N
XLogP1.40
TPSA61.00 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (1S,9R)-12-[(1-propan-2-ylpyrazol-4-yl)methyl]-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,9R)-12-[(1-propan-2-ylpyrazol-4-yl)methyl]-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene?
The IUPAC name of (1S,9R)-12-[(1-propan-2-ylpyrazol-4-yl)methyl]-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene (CID 118792038) is (1S,9R)-12-[(1-propan-2-ylpyrazol-4-yl)methyl]-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene.
What is the SMILES notation for (1S,9R)-12-[(1-propan-2-ylpyrazol-4-yl)methyl]-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene?
The canonical SMILES for (1S,9R)-12-[(1-propan-2-ylpyrazol-4-yl)methyl]-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene is CC(C)n1cc(CN2CC[C@H]3OCc4cnnn4[C@H]3C2)cn1.
What is the InChIKey of (1S,9R)-12-[(1-propan-2-ylpyrazol-4-yl)methyl]-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene?
The InChIKey is PGRRHGUXXOJPKN-LSDHHAIUSA-N. The full InChI is InChI=1S/C15H22N6O/c1-11(2)20-8-12(5-17-20)7-19-4-3-15-14(9-19)21-13(10-22-15)6-16-18-21/h5-6,8,11,14-15H,3-4,7,9-10H2,1-2H3/t14-,15+/m0/s1.
What are the key properties of (1S,9R)-12-[(1-propan-2-ylpyrazol-4-yl)methyl]-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene?
(1S,9R)-12-[(1-propan-2-ylpyrazol-4-yl)methyl]-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene has a molecular weight of 302.38 g/mol, XLogP of 1.40, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R)-12-[(1-propan-2-ylpyrazol-4-yl)methyl]-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene is sourced from PubChem (CID 118792038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).