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

C20H19N5O — CID 110196732

IUPAC(1-methylpyrazol-4-yl)-[(1R,9S)-5-phenyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]methanone
SMILESCn1cc(C(=O)N2[C@H]3CC[C@@H]2c2cnc(-c4ccccc4)nc2C3)cn1
InChIInChI=1S/C20H19N5O/c1-24-12-14(10-22-24)20(26)25-15-7-8-18(25)16-11-21-19(23-17(16)9-15)13-5-3-2-4-6-13/h2-6,10-12,15,18H,7-9H2,1H3/t15-,18+/m0/s1
InChIKeyMBCJEHJUOZCOIG-MAUKXSAKSA-N
MW345.41 g/mol
LogP2.78
Rot. Bonds2

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

(1-methylpyrazol-4-yl)-[(1R,9S)-5-phenyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]methanone (PubChem CID 110196732) has the molecular formula C20H19N5O and a molecular weight of 345.41 g/mol. Its IUPAC name is (1-methylpyrazol-4-yl)-[(1R,9S)-5-phenyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]methanone.

Molecular Properties

Compound Name(1-methylpyrazol-4-yl)-[(1R,9S)-5-phenyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]methanone
PubChem CID110196732
Molecular FormulaC20H19N5O
Molecular Weight345.41 g/mol
Exact Mass345.16
IUPAC Name(1-methylpyrazol-4-yl)-[(1R,9S)-5-phenyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]methanone
SMILESCn1cc(C(=O)N2[C@H]3CC[C@@H]2c2cnc(-c4ccccc4)nc2C3)cn1
InChIInChI=1S/C20H19N5O/c1-24-12-14(10-22-24)20(26)25-15-7-8-18(25)16-11-21-19(23-17(16)9-15)13-5-3-2-4-6-13/h2-6,10-12,15,18H,7-9H2,1H3/t15-,18+/m0/s1
InChIKeyMBCJEHJUOZCOIG-MAUKXSAKSA-N
XLogP2.78
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.41
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1-methylpyrazol-4-yl)-[(1R,9S)-5-phenyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]methanone?
The IUPAC name of (1-methylpyrazol-4-yl)-[(1R,9S)-5-phenyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]methanone (CID 110196732) is (1-methylpyrazol-4-yl)-[(1R,9S)-5-phenyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]methanone.
What is the SMILES notation for (1-methylpyrazol-4-yl)-[(1R,9S)-5-phenyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]methanone?
The canonical SMILES for (1-methylpyrazol-4-yl)-[(1R,9S)-5-phenyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]methanone is Cn1cc(C(=O)N2[C@H]3CC[C@@H]2c2cnc(-c4ccccc4)nc2C3)cn1.
What is the InChIKey of (1-methylpyrazol-4-yl)-[(1R,9S)-5-phenyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]methanone?
The InChIKey is MBCJEHJUOZCOIG-MAUKXSAKSA-N. The full InChI is InChI=1S/C20H19N5O/c1-24-12-14(10-22-24)20(26)25-15-7-8-18(25)16-11-21-19(23-17(16)9-15)13-5-3-2-4-6-13/h2-6,10-12,15,18H,7-9H2,1H3/t15-,18+/m0/s1.
What are the key properties of (1-methylpyrazol-4-yl)-[(1R,9S)-5-phenyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]methanone?
(1-methylpyrazol-4-yl)-[(1R,9S)-5-phenyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]methanone has a molecular weight of 345.41 g/mol, XLogP of 2.78, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylpyrazol-4-yl)-[(1R,9S)-5-phenyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]methanone is sourced from PubChem (CID 110196732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).