(1,5-dimethylpyrazol-4-yl)-[(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-11-yl]methanone

C21H20F3N5O — CID 146480708

IUPAC(1,5-dimethylpyrazol-4-yl)-[(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-11-yl]methanone
SMILESCc1c(C(=O)N2[C@H]3CC[C@@H]2c2nn(C)c(-c4cc(F)c(F)c(F)c4)c2C3)cnn1C
InChIInChI=1S/C21H20F3N5O/c1-10-14(9-25-27(10)2)21(30)29-12-4-5-17(29)19-13(8-12)20(28(3)26-19)11-6-15(22)18(24)16(23)7-11/h6-7,9,12,17H,4-5,8H2,1-3H3/t12-,17+/m0/s1
InChIKeySMKBVRQXEAKJDU-YVEFUNNKSA-N
MW415.42 g/mol
LogP3.45
Rot. Bonds2

About (1,5-dimethylpyrazol-4-yl)-[(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-11-yl]methanone

(1,5-dimethylpyrazol-4-yl)-[(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-11-yl]methanone (PubChem CID 146480708) has the molecular formula C21H20F3N5O and a molecular weight of 415.42 g/mol. Its IUPAC name is (1,5-dimethylpyrazol-4-yl)-[(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-11-yl]methanone.

Molecular Properties

Compound Name(1,5-dimethylpyrazol-4-yl)-[(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-11-yl]methanone
PubChem CID146480708
Molecular FormulaC21H20F3N5O
Molecular Weight415.42 g/mol
Exact Mass415.16
IUPAC Name(1,5-dimethylpyrazol-4-yl)-[(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-11-yl]methanone
SMILESCc1c(C(=O)N2[C@H]3CC[C@@H]2c2nn(C)c(-c4cc(F)c(F)c(F)c4)c2C3)cnn1C
InChIInChI=1S/C21H20F3N5O/c1-10-14(9-25-27(10)2)21(30)29-12-4-5-17(29)19-13(8-12)20(28(3)26-19)11-6-15(22)18(24)16(23)7-11/h6-7,9,12,17H,4-5,8H2,1-3H3/t12-,17+/m0/s1
InChIKeySMKBVRQXEAKJDU-YVEFUNNKSA-N
XLogP3.45
TPSA55.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.42
LogP ≤ 53.45
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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Frequently Asked Questions

What is the IUPAC name of (1,5-dimethylpyrazol-4-yl)-[(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-11-yl]methanone?
The IUPAC name of (1,5-dimethylpyrazol-4-yl)-[(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-11-yl]methanone (CID 146480708) is (1,5-dimethylpyrazol-4-yl)-[(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-11-yl]methanone.
What is the SMILES notation for (1,5-dimethylpyrazol-4-yl)-[(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-11-yl]methanone?
The canonical SMILES for (1,5-dimethylpyrazol-4-yl)-[(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-11-yl]methanone is Cc1c(C(=O)N2[C@H]3CC[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)-3,4,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-11-yl]methanone?
The InChIKey is SMKBVRQXEAKJDU-YVEFUNNKSA-N. The full InChI is InChI=1S/C21H20F3N5O/c1-10-14(9-25-27(10)2)21(30)29-12-4-5-17(29)19-13(8-12)20(28(3)26-19)11-6-15(22)18(24)16(23)7-11/h6-7,9,12,17H,4-5,8H2,1-3H3/t12-,17+/m0/s1.
What are the key properties of (1,5-dimethylpyrazol-4-yl)-[(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-11-yl]methanone?
(1,5-dimethylpyrazol-4-yl)-[(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-11-yl]methanone has a molecular weight of 415.42 g/mol, XLogP of 3.45, 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)-3,4,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-11-yl]methanone is sourced from PubChem (CID 146480708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).