(5-cyclopropyl-1-phenylpyrazol-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

C29H27F2N5O — CID 146454918

IUPAC(5-cyclopropyl-1-phenylpyrazol-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(-c2ccccc2)c1C1CC1
InChIInChI=1S/C29H27F2N5O/c1-34-27(18-12-19(30)14-20(31)13-18)23-15-22-8-5-9-25(26(23)33-34)35(22)29(37)24-16-32-36(28(24)17-10-11-17)21-6-3-2-4-7-21/h2-4,6-7,12-14,16-17,22,25H,5,8-11,15H2,1H3/t22-,25+/m1/s1
InChIKeyQTQGIJHIKJISJS-RDGATRHJSA-N
MW499.57 g/mol
LogP5.72
Rot. Bonds4

About (5-cyclopropyl-1-phenylpyrazol-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-phenylpyrazol-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 146454918) has the molecular formula C29H27F2N5O and a molecular weight of 499.57 g/mol. Its IUPAC name is (5-cyclopropyl-1-phenylpyrazol-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-phenylpyrazol-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 CID146454918
Molecular FormulaC29H27F2N5O
Molecular Weight499.57 g/mol
Exact Mass499.22
IUPAC Name(5-cyclopropyl-1-phenylpyrazol-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(-c2ccccc2)c1C1CC1
InChIInChI=1S/C29H27F2N5O/c1-34-27(18-12-19(30)14-20(31)13-18)23-15-22-8-5-9-25(26(23)33-34)35(22)29(37)24-16-32-36(28(24)17-10-11-17)21-6-3-2-4-7-21/h2-4,6-7,12-14,16-17,22,25H,5,8-11,15H2,1H3/t22-,25+/m1/s1
InChIKeyQTQGIJHIKJISJS-RDGATRHJSA-N
XLogP5.72
TPSA55.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.57
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (5-cyclopropyl-1-phenylpyrazol-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-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one
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1-Cyclohexyl-4-{pyrazolo[1,5-a]pyridine-3-carbonyl}piperazine
CID 6619939
N-ethyl-N-[2-[3-(5-fluoro-2-pyridinyl)pyrazol-1-yl]ethyl]-2-(triazol-2-yl)benzamide
CID 57389637
N-ethyl-5-fluoro-N-[2-[3-(5-fluoro-2-pyridinyl)pyrazol-1-yl]ethyl]-2-(triazol-2-yl)benzamide
CID 57389884
N-[2-fluoro-5-[[2-(4-methylpiperazin-1-yl)phenyl]methylcarbamoyl]phenyl]-6-(2-methylpyrazol-3-yl)pyrazolo[1,5-a]pyridine-3-carboxamide
CID 71283371
N-[[4-[4-(4-fluorophenyl)piperazin-1-yl]phenyl]methyl]-2,5-dimethylpyrazolo[1,5-a]pyridine-3-carboxamide
CID 122188592
[2-(5-methyl-2-pyridinyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-phenylmethanone
CID 140268006
[2-(5-fluoro-2-pyridinyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-(3-methylphenyl)methanone
CID 140268009
[2-(5-fluoro-2-pyridinyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-phenylmethanone
CID 140268020
US11597728, Example 250
CID 168058605
US11597728, Example 330
CID 168058651

Frequently Asked Questions

What is the IUPAC name of (5-cyclopropyl-1-phenylpyrazol-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-phenylpyrazol-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 146454918) is (5-cyclopropyl-1-phenylpyrazol-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-phenylpyrazol-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-phenylpyrazol-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(-c2ccccc2)c1C1CC1.
What is the InChIKey of (5-cyclopropyl-1-phenylpyrazol-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 QTQGIJHIKJISJS-RDGATRHJSA-N. The full InChI is InChI=1S/C29H27F2N5O/c1-34-27(18-12-19(30)14-20(31)13-18)23-15-22-8-5-9-25(26(23)33-34)35(22)29(37)24-16-32-36(28(24)17-10-11-17)21-6-3-2-4-7-21/h2-4,6-7,12-14,16-17,22,25H,5,8-11,15H2,1H3/t22-,25+/m1/s1.
What are the key properties of (5-cyclopropyl-1-phenylpyrazol-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-phenylpyrazol-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 499.57 g/mol, XLogP of 5.72, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-cyclopropyl-1-phenylpyrazol-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 146454918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).