(1R,9S)-12-[(1,3-dimethylpyrazol-4-yl)methyl]-5-pyrrolidin-1-yl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene

C19H26N6 — CID 92606668

IUPAC(1R,9S)-12-[(1,3-dimethylpyrazol-4-yl)methyl]-5-pyrrolidin-1-yl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
SMILESCc1nn(C)cc1CN1[C@H]2CC[C@@H]1c1cnc(N3CCCC3)nc1C2
InChIInChI=1S/C19H26N6/c1-13-14(11-23(2)22-13)12-25-15-5-6-18(25)16-10-20-19(21-17(16)9-15)24-7-3-4-8-24/h10-11,15,18H,3-9,12H2,1-2H3/t15-,18+/m0/s1
InChIKeyYQYQITPHOGJLDL-MAUKXSAKSA-N
MW338.46 g/mol
LogP2.38
Rot. Bonds3

About (1R,9S)-12-[(1,3-dimethylpyrazol-4-yl)methyl]-5-pyrrolidin-1-yl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene

(1R,9S)-12-[(1,3-dimethylpyrazol-4-yl)methyl]-5-pyrrolidin-1-yl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene (PubChem CID 92606668) has the molecular formula C19H26N6 and a molecular weight of 338.46 g/mol. Its IUPAC name is (1R,9S)-12-[(1,3-dimethylpyrazol-4-yl)methyl]-5-pyrrolidin-1-yl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene.

Molecular Properties

Compound Name(1R,9S)-12-[(1,3-dimethylpyrazol-4-yl)methyl]-5-pyrrolidin-1-yl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
PubChem CID92606668
Molecular FormulaC19H26N6
Molecular Weight338.46 g/mol
Exact Mass338.22
IUPAC Name(1R,9S)-12-[(1,3-dimethylpyrazol-4-yl)methyl]-5-pyrrolidin-1-yl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
SMILESCc1nn(C)cc1CN1[C@H]2CC[C@@H]1c1cnc(N3CCCC3)nc1C2
InChIInChI=1S/C19H26N6/c1-13-14(11-23(2)22-13)12-25-15-5-6-18(25)16-10-20-19(21-17(16)9-15)24-7-3-4-8-24/h10-11,15,18H,3-9,12H2,1-2H3/t15-,18+/m0/s1
InChIKeyYQYQITPHOGJLDL-MAUKXSAKSA-N
XLogP2.38
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.46
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (1R,9S)-12-[(1,3-dimethylpyrazol-4-yl)methyl]-5-pyrrolidin-1-yl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene 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 (1R,9S)-12-[(1,3-dimethylpyrazol-4-yl)methyl]-5-pyrrolidin-1-yl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene?
The IUPAC name of (1R,9S)-12-[(1,3-dimethylpyrazol-4-yl)methyl]-5-pyrrolidin-1-yl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene (CID 92606668) is (1R,9S)-12-[(1,3-dimethylpyrazol-4-yl)methyl]-5-pyrrolidin-1-yl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene.
What is the SMILES notation for (1R,9S)-12-[(1,3-dimethylpyrazol-4-yl)methyl]-5-pyrrolidin-1-yl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene?
The canonical SMILES for (1R,9S)-12-[(1,3-dimethylpyrazol-4-yl)methyl]-5-pyrrolidin-1-yl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene is Cc1nn(C)cc1CN1[C@H]2CC[C@@H]1c1cnc(N3CCCC3)nc1C2.
What is the InChIKey of (1R,9S)-12-[(1,3-dimethylpyrazol-4-yl)methyl]-5-pyrrolidin-1-yl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene?
The InChIKey is YQYQITPHOGJLDL-MAUKXSAKSA-N. The full InChI is InChI=1S/C19H26N6/c1-13-14(11-23(2)22-13)12-25-15-5-6-18(25)16-10-20-19(21-17(16)9-15)24-7-3-4-8-24/h10-11,15,18H,3-9,12H2,1-2H3/t15-,18+/m0/s1.
What are the key properties of (1R,9S)-12-[(1,3-dimethylpyrazol-4-yl)methyl]-5-pyrrolidin-1-yl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene?
(1R,9S)-12-[(1,3-dimethylpyrazol-4-yl)methyl]-5-pyrrolidin-1-yl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene has a molecular weight of 338.46 g/mol, XLogP of 2.38, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S)-12-[(1,3-dimethylpyrazol-4-yl)methyl]-5-pyrrolidin-1-yl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene is sourced from PubChem (CID 92606668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).