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

C24H24F3N5O — CID 146480298

IUPAC(1-cyclopropyl-3-methylpyrazol-4-yl)-[(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone
SMILESCc1nn(C2CC2)cc1C(=O)N1[C@H]2CCC[C@@H]1c1nn(C)c(-c3cc(F)c(F)c(F)c3)c1C2
InChIInChI=1S/C24H24F3N5O/c1-12-17(11-31(28-12)14-6-7-14)24(33)32-15-4-3-5-20(32)22-16(10-15)23(30(2)29-22)13-8-18(25)21(27)19(26)9-13/h8-9,11,14-15,20H,3-7,10H2,1-2H3/t15-,20+/m0/s1
InChIKeyDUTXTOWDMVGKGV-MGPUTAFESA-N
MW455.48 g/mol
LogP4.64
Rot. Bonds3

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

(1-cyclopropyl-3-methylpyrazol-4-yl)-[(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone (PubChem CID 146480298) has the molecular formula C24H24F3N5O and a molecular weight of 455.48 g/mol. Its IUPAC name is (1-cyclopropyl-3-methylpyrazol-4-yl)-[(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone.

Molecular Properties

Compound Name(1-cyclopropyl-3-methylpyrazol-4-yl)-[(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone
PubChem CID146480298
Molecular FormulaC24H24F3N5O
Molecular Weight455.48 g/mol
Exact Mass455.19
IUPAC Name(1-cyclopropyl-3-methylpyrazol-4-yl)-[(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone
SMILESCc1nn(C2CC2)cc1C(=O)N1[C@H]2CCC[C@@H]1c1nn(C)c(-c3cc(F)c(F)c(F)c3)c1C2
InChIInChI=1S/C24H24F3N5O/c1-12-17(11-31(28-12)14-6-7-14)24(33)32-15-4-3-5-20(32)22-16(10-15)23(30(2)29-22)13-8-18(25)21(27)19(26)9-13/h8-9,11,14-15,20H,3-7,10H2,1-2H3/t15-,20+/m0/s1
InChIKeyDUTXTOWDMVGKGV-MGPUTAFESA-N
XLogP4.64
TPSA55.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.48
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze (1-cyclopropyl-3-methylpyrazol-4-yl)-[(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-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
CID 57382333
[2-(5-fluoro-2-pyridinyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-(3-methylphenyl)methanone
CID 140268009
US11597728, Example 330
CID 168058651
[4-[2-(2,4-Difluorophenyl)ethyl]piperazin-1-yl]-pyrazolo[1,5-a]pyridin-3-ylmethanone
CID 57398388
[4-[2-(2,4-Difluorophenyl)ethyl]piperazin-1-yl]-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)methanone
CID 57398389
(3-fluorophenyl)-[2-(5-fluoro-2-pyridinyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]methanone
CID 155513245
(3-fluoro-5-methylphenyl)-[2-(5-fluoro-2-pyridinyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]methanone
CID 155547194
6-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 71555066
US11597728, Example 87
CID 146454769
US11597728, Example 80
CID 146454812
US11597728, Example 78
CID 146454823
US11597728, Example 79
CID 146454896

Frequently Asked Questions

What is the IUPAC name of (1-cyclopropyl-3-methylpyrazol-4-yl)-[(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone?
The IUPAC name of (1-cyclopropyl-3-methylpyrazol-4-yl)-[(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone (CID 146480298) is (1-cyclopropyl-3-methylpyrazol-4-yl)-[(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone.
What is the SMILES notation for (1-cyclopropyl-3-methylpyrazol-4-yl)-[(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone?
The canonical SMILES for (1-cyclopropyl-3-methylpyrazol-4-yl)-[(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone is Cc1nn(C2CC2)cc1C(=O)N1[C@H]2CCC[C@@H]1c1nn(C)c(-c3cc(F)c(F)c(F)c3)c1C2.
What is the InChIKey of (1-cyclopropyl-3-methylpyrazol-4-yl)-[(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone?
The InChIKey is DUTXTOWDMVGKGV-MGPUTAFESA-N. The full InChI is InChI=1S/C24H24F3N5O/c1-12-17(11-31(28-12)14-6-7-14)24(33)32-15-4-3-5-20(32)22-16(10-15)23(30(2)29-22)13-8-18(25)21(27)19(26)9-13/h8-9,11,14-15,20H,3-7,10H2,1-2H3/t15-,20+/m0/s1.
What are the key properties of (1-cyclopropyl-3-methylpyrazol-4-yl)-[(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone?
(1-cyclopropyl-3-methylpyrazol-4-yl)-[(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone has a molecular weight of 455.48 g/mol, XLogP of 4.64, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-cyclopropyl-3-methylpyrazol-4-yl)-[(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone is sourced from PubChem (CID 146480298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).