2-(3,5-dimethylpyrazol-1-yl)-1-[(1R,9S)-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]ethanone

C22H22FN5O — CID 110196792

IUPAC2-(3,5-dimethylpyrazol-1-yl)-1-[(1R,9S)-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]ethanone
SMILESCc1cc(C)n(CC(=O)N2[C@H]3CC[C@@H]2c2cnc(-c4ccc(F)cc4)nc2C3)n1
InChIInChI=1S/C22H22FN5O/c1-13-9-14(2)27(26-13)12-21(29)28-17-7-8-20(28)18-11-24-22(25-19(18)10-17)15-3-5-16(23)6-4-15/h3-6,9,11,17,20H,7-8,10,12H2,1-2H3/t17-,20+/m0/s1
InChIKeyAGTYTHVEJNIBIW-FXAWDEMLSA-N
MW391.45 g/mol
LogP3.38
Rot. Bonds3

About 2-(3,5-dimethylpyrazol-1-yl)-1-[(1R,9S)-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]ethanone

2-(3,5-dimethylpyrazol-1-yl)-1-[(1R,9S)-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]ethanone (PubChem CID 110196792) has the molecular formula C22H22FN5O and a molecular weight of 391.45 g/mol. Its IUPAC name is 2-(3,5-dimethylpyrazol-1-yl)-1-[(1R,9S)-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]ethanone.

Molecular Properties

Compound Name2-(3,5-dimethylpyrazol-1-yl)-1-[(1R,9S)-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]ethanone
PubChem CID110196792
Molecular FormulaC22H22FN5O
Molecular Weight391.45 g/mol
Exact Mass391.18
IUPAC Name2-(3,5-dimethylpyrazol-1-yl)-1-[(1R,9S)-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]ethanone
SMILESCc1cc(C)n(CC(=O)N2[C@H]3CC[C@@H]2c2cnc(-c4ccc(F)cc4)nc2C3)n1
InChIInChI=1S/C22H22FN5O/c1-13-9-14(2)27(26-13)12-21(29)28-17-7-8-20(28)18-11-24-22(25-19(18)10-17)15-3-5-16(23)6-4-15/h3-6,9,11,17,20H,7-8,10,12H2,1-2H3/t17-,20+/m0/s1
InChIKeyAGTYTHVEJNIBIW-FXAWDEMLSA-N
XLogP3.38
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-(3,5-dimethylpyrazol-1-yl)-1-[(1R,9S)-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]ethanone with MolForge

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Related Compounds

Imidazo[1,2-a]pyrazin-8(5H)-one, 7-[(3,4-difluorophenyl)methyl]-6,7-dihydro-2-[5-methyl-2-[(1-methyl-1H-pyrazol-5-yl)amino]-4-pyrimidinyl]-
CID 129116809
(6S)-7-[(3,4-difluorophenyl)methyl]-6-methyl-2-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-5,6-dihydroimidazo[1,2-a]pyrazin-8-one
CID 129136448
7-(difluoromethyl)-3-(hexahydropyrrolo[1,2-a]pyrazin-2(1H)-ylcarbonyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine
CID 2945472
(7R)-7-ethyl-2-[2-(4-fluorophenyl)imidazol-1-yl]-5-methyl-8-(1-methylpyrazol-4-yl)-7H-pteridin-6-one
CID 53261787
(7R)-7-ethyl-2-[2-(4-fluorophenyl)imidazol-1-yl]-5-methyl-8-(1-methylpyrazol-3-yl)-7H-pteridin-6-one
CID 53261846
(7R)-2-[5-(2,4-difluorophenyl)-1H-pyrazol-4-yl]-7-ethyl-5-methyl-8-(1-methylpyrazol-4-yl)-7H-pteridin-6-one
CID 53261848
9-(4,6-Dimethylpyrimidin-2-yl)-2-[(1-methyl-4-phenylpyrazol-3-yl)methyl]-2,9-diazaspiro[5.5]undecan-1-one
CID 56970209
7-ethyl-5-methyl-8-(1-methylpyrazol-4-yl)-2-(5-pyridin-2-yl-1H-pyrazol-4-yl)-7H-pteridin-6-one
CID 58405634
(7R)-7-ethyl-2-[2-(4-fluorophenyl)imidazol-1-yl]-5-methyl-8-(1H-pyrazol-4-yl)-7H-pteridin-6-one
CID 58405673
2-[4-(4-Fluorophenyl)-2-phenylimidazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 71585613
2-[4-(4-Fluoro-3,5-dimethylphenyl)-2-phenylimidazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 71585719
2-[4-(4-Fluoro-3-methylphenyl)-2-phenylimidazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 71586584

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethylpyrazol-1-yl)-1-[(1R,9S)-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]ethanone?
The IUPAC name of 2-(3,5-dimethylpyrazol-1-yl)-1-[(1R,9S)-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]ethanone (CID 110196792) is 2-(3,5-dimethylpyrazol-1-yl)-1-[(1R,9S)-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]ethanone.
What is the SMILES notation for 2-(3,5-dimethylpyrazol-1-yl)-1-[(1R,9S)-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]ethanone?
The canonical SMILES for 2-(3,5-dimethylpyrazol-1-yl)-1-[(1R,9S)-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]ethanone is Cc1cc(C)n(CC(=O)N2[C@H]3CC[C@@H]2c2cnc(-c4ccc(F)cc4)nc2C3)n1.
What is the InChIKey of 2-(3,5-dimethylpyrazol-1-yl)-1-[(1R,9S)-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]ethanone?
The InChIKey is AGTYTHVEJNIBIW-FXAWDEMLSA-N. The full InChI is InChI=1S/C22H22FN5O/c1-13-9-14(2)27(26-13)12-21(29)28-17-7-8-20(28)18-11-24-22(25-19(18)10-17)15-3-5-16(23)6-4-15/h3-6,9,11,17,20H,7-8,10,12H2,1-2H3/t17-,20+/m0/s1.
What are the key properties of 2-(3,5-dimethylpyrazol-1-yl)-1-[(1R,9S)-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]ethanone?
2-(3,5-dimethylpyrazol-1-yl)-1-[(1R,9S)-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]ethanone has a molecular weight of 391.45 g/mol, XLogP of 3.38, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethylpyrazol-1-yl)-1-[(1R,9S)-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]ethanone is sourced from PubChem (CID 110196792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).