[5-cyclopropyl-1-(2-hydroxyethyl)pyrazol-4-yl]-[(1S,8R)-5-(3,5-difluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone

C25H27F2N5O2 — CID 146454812

IUPAC[5-cyclopropyl-1-(2-hydroxyethyl)pyrazol-4-yl]-[(1S,8R)-5-(3,5-difluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone
SMILESCn1nc2c(c1-c1cc(F)cc(F)c1)C[C@H]1CCC[C@@H]2N1C(=O)c1cnn(CCO)c1C1CC1
InChIInChI=1S/C25H27F2N5O2/c1-30-23(15-9-16(26)11-17(27)10-15)19-12-18-3-2-4-21(22(19)29-30)32(18)25(34)20-13-28-31(7-8-33)24(20)14-5-6-14/h9-11,13-14,18,21,33H,2-8,12H2,1H3/t18-,21+/m1/s1
InChIKeyWQMUHNCYLFCFEM-NQIIRXRSSA-N
MW467.52 g/mol
LogP3.72
Rot. Bonds5

About [5-cyclopropyl-1-(2-hydroxyethyl)pyrazol-4-yl]-[(1S,8R)-5-(3,5-difluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone

[5-cyclopropyl-1-(2-hydroxyethyl)pyrazol-4-yl]-[(1S,8R)-5-(3,5-difluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone (PubChem CID 146454812) has the molecular formula C25H27F2N5O2 and a molecular weight of 467.52 g/mol. Its IUPAC name is [5-cyclopropyl-1-(2-hydroxyethyl)pyrazol-4-yl]-[(1S,8R)-5-(3,5-difluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone.

Molecular Properties

Compound Name[5-cyclopropyl-1-(2-hydroxyethyl)pyrazol-4-yl]-[(1S,8R)-5-(3,5-difluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone
PubChem CID146454812
Molecular FormulaC25H27F2N5O2
Molecular Weight467.52 g/mol
Exact Mass467.21
IUPAC Name[5-cyclopropyl-1-(2-hydroxyethyl)pyrazol-4-yl]-[(1S,8R)-5-(3,5-difluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone
SMILESCn1nc2c(c1-c1cc(F)cc(F)c1)C[C@H]1CCC[C@@H]2N1C(=O)c1cnn(CCO)c1C1CC1
InChIInChI=1S/C25H27F2N5O2/c1-30-23(15-9-16(26)11-17(27)10-15)19-12-18-3-2-4-21(22(19)29-30)32(18)25(34)20-13-28-31(7-8-33)24(20)14-5-6-14/h9-11,13-14,18,21,33H,2-8,12H2,1H3/t18-,21+/m1/s1
InChIKeyWQMUHNCYLFCFEM-NQIIRXRSSA-N
XLogP3.72
TPSA76.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.52
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [5-cyclopropyl-1-(2-hydroxyethyl)pyrazol-4-yl]-[(1S,8R)-5-(3,5-difluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone with MolForge

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Related Compounds

[4-[2-(2,4-Difluorophenyl)ethyl]piperazin-1-yl]-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)methanone
CID 57398389
US11597728, Example 79
CID 146454896
US11597728, Example 82
CID 146454918
US11597728, Example 81
CID 146454973
US11597728, Example 34
CID 146454980
US11597728, Example 83
CID 146455050
US11597728, Example 224
CID 146480254
US11597728, Example 327
CID 146480298
US11597728, Example 395
CID 146480337
US11597728, Example 396
CID 146480338
US11597728, Example 281
CID 146480438
US11597728, Example 328
CID 146480477

Frequently Asked Questions

What is the IUPAC name of [5-cyclopropyl-1-(2-hydroxyethyl)pyrazol-4-yl]-[(1S,8R)-5-(3,5-difluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone?
The IUPAC name of [5-cyclopropyl-1-(2-hydroxyethyl)pyrazol-4-yl]-[(1S,8R)-5-(3,5-difluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone (CID 146454812) is [5-cyclopropyl-1-(2-hydroxyethyl)pyrazol-4-yl]-[(1S,8R)-5-(3,5-difluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone.
What is the SMILES notation for [5-cyclopropyl-1-(2-hydroxyethyl)pyrazol-4-yl]-[(1S,8R)-5-(3,5-difluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone?
The canonical SMILES for [5-cyclopropyl-1-(2-hydroxyethyl)pyrazol-4-yl]-[(1S,8R)-5-(3,5-difluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone is Cn1nc2c(c1-c1cc(F)cc(F)c1)C[C@H]1CCC[C@@H]2N1C(=O)c1cnn(CCO)c1C1CC1.
What is the InChIKey of [5-cyclopropyl-1-(2-hydroxyethyl)pyrazol-4-yl]-[(1S,8R)-5-(3,5-difluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone?
The InChIKey is WQMUHNCYLFCFEM-NQIIRXRSSA-N. The full InChI is InChI=1S/C25H27F2N5O2/c1-30-23(15-9-16(26)11-17(27)10-15)19-12-18-3-2-4-21(22(19)29-30)32(18)25(34)20-13-28-31(7-8-33)24(20)14-5-6-14/h9-11,13-14,18,21,33H,2-8,12H2,1H3/t18-,21+/m1/s1.
What are the key properties of [5-cyclopropyl-1-(2-hydroxyethyl)pyrazol-4-yl]-[(1S,8R)-5-(3,5-difluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone?
[5-cyclopropyl-1-(2-hydroxyethyl)pyrazol-4-yl]-[(1S,8R)-5-(3,5-difluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone has a molecular weight of 467.52 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-cyclopropyl-1-(2-hydroxyethyl)pyrazol-4-yl]-[(1S,8R)-5-(3,5-difluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone is sourced from PubChem (CID 146454812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).