(1,5-dimethylpyrazol-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

C22H22F3N5O — CID 146480779

IUPAC(1,5-dimethylpyrazol-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
SMILESCc1c(C(=O)N2[C@H]3CCC[C@@H]2c2nn(C)c(-c4cc(F)c(F)c(F)c4)c2C3)cnn1C
InChIInChI=1S/C22H22F3N5O/c1-11-15(10-26-28(11)2)22(31)30-13-5-4-6-18(30)20-14(9-13)21(29(3)27-20)12-7-16(23)19(25)17(24)8-12/h7-8,10,13,18H,4-6,9H2,1-3H3/t13-,18+/m0/s1
InChIKeyJSTMUBIVINYHMT-SCLBCKFNSA-N
MW429.45 g/mol
LogP3.84
Rot. Bonds2

About (1,5-dimethylpyrazol-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

(1,5-dimethylpyrazol-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 146480779) has the molecular formula C22H22F3N5O and a molecular weight of 429.45 g/mol. Its IUPAC name is (1,5-dimethylpyrazol-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(1,5-dimethylpyrazol-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 CID146480779
Molecular FormulaC22H22F3N5O
Molecular Weight429.45 g/mol
Exact Mass429.18
IUPAC Name(1,5-dimethylpyrazol-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
SMILESCc1c(C(=O)N2[C@H]3CCC[C@@H]2c2nn(C)c(-c4cc(F)c(F)c(F)c4)c2C3)cnn1C
InChIInChI=1S/C22H22F3N5O/c1-11-15(10-26-28(11)2)22(31)30-13-5-4-6-18(30)20-14(9-13)21(29(3)27-20)12-7-16(23)19(25)17(24)8-12/h7-8,10,13,18H,4-6,9H2,1-3H3/t13-,18+/m0/s1
InChIKeyJSTMUBIVINYHMT-SCLBCKFNSA-N
XLogP3.84
TPSA55.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.45
LogP ≤ 53.84
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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US11597728, Example 330
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Frequently Asked Questions

What is the IUPAC name of (1,5-dimethylpyrazol-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 (1,5-dimethylpyrazol-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 146480779) is (1,5-dimethylpyrazol-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 (1,5-dimethylpyrazol-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 (1,5-dimethylpyrazol-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 Cc1c(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 (1,5-dimethylpyrazol-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 JSTMUBIVINYHMT-SCLBCKFNSA-N. The full InChI is InChI=1S/C22H22F3N5O/c1-11-15(10-26-28(11)2)22(31)30-13-5-4-6-18(30)20-14(9-13)21(29(3)27-20)12-7-16(23)19(25)17(24)8-12/h7-8,10,13,18H,4-6,9H2,1-3H3/t13-,18+/m0/s1.
What are the key properties of (1,5-dimethylpyrazol-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?
(1,5-dimethylpyrazol-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 429.45 g/mol, XLogP of 3.84, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1,5-dimethylpyrazol-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 146480779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).