(5-ethyl-1-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

C23H24F3N5O — CID 157295544

IUPAC(5-ethyl-1-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
SMILESCCc1c(C(=O)N2[C@H]3CCC[C@@H]2c2nn(C)c(-c4cc(F)c(F)c(F)c4)c2C3)cnn1C
InChIInChI=1S/C23H24F3N5O/c1-4-18-15(11-27-29(18)2)23(32)31-13-6-5-7-19(31)21-14(10-13)22(30(3)28-21)12-8-16(24)20(26)17(25)9-12/h8-9,11,13,19H,4-7,10H2,1-3H3/t13-,19+/m0/s1
InChIKeyBBHNQOMBKUQJJV-ORAYPTAESA-N
MW443.47 g/mol
LogP4.09
Rot. Bonds3

About (5-ethyl-1-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

(5-ethyl-1-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 157295544) has the molecular formula C23H24F3N5O and a molecular weight of 443.47 g/mol. Its IUPAC name is (5-ethyl-1-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(5-ethyl-1-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 CID157295544
Molecular FormulaC23H24F3N5O
Molecular Weight443.47 g/mol
Exact Mass443.19
IUPAC Name(5-ethyl-1-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
SMILESCCc1c(C(=O)N2[C@H]3CCC[C@@H]2c2nn(C)c(-c4cc(F)c(F)c(F)c4)c2C3)cnn1C
InChIInChI=1S/C23H24F3N5O/c1-4-18-15(11-27-29(18)2)23(32)31-13-6-5-7-19(31)21-14(10-13)22(30(3)28-21)12-8-16(24)20(26)17(25)9-12/h8-9,11,13,19H,4-7,10H2,1-3H3/t13-,19+/m0/s1
InChIKeyBBHNQOMBKUQJJV-ORAYPTAESA-N
XLogP4.09
TPSA55.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.47
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (5-ethyl-1-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 (5-ethyl-1-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 157295544) is (5-ethyl-1-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 (5-ethyl-1-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 (5-ethyl-1-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 CCc1c(C(=O)N2[C@H]3CCC[C@@H]2c2nn(C)c(-c4cc(F)c(F)c(F)c4)c2C3)cnn1C.
What is the InChIKey of (5-ethyl-1-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 BBHNQOMBKUQJJV-ORAYPTAESA-N. The full InChI is InChI=1S/C23H24F3N5O/c1-4-18-15(11-27-29(18)2)23(32)31-13-6-5-7-19(31)21-14(10-13)22(30(3)28-21)12-8-16(24)20(26)17(25)9-12/h8-9,11,13,19H,4-7,10H2,1-3H3/t13-,19+/m0/s1.
What are the key properties of (5-ethyl-1-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?
(5-ethyl-1-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 443.47 g/mol, XLogP of 4.09, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-ethyl-1-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 157295544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).