(5-cyclopropyl-1H-pyrazol-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

C23H23F2N5O — CID 146454896

IUPAC(5-cyclopropyl-1H-pyrazol-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)c1cn[nH]c1C1CC1
InChIInChI=1S/C23H23F2N5O/c1-29-22(13-7-14(24)9-15(25)8-13)17-10-16-3-2-4-19(21(17)28-29)30(16)23(31)18-11-26-27-20(18)12-5-6-12/h7-9,11-12,16,19H,2-6,10H2,1H3,(H,26,27)/t16-,19+/m1/s1
InChIKeyMZSUQKXMJRRSQS-APWZRJJASA-N
MW423.47 g/mol
LogP4.26
Rot. Bonds3

About (5-cyclopropyl-1H-pyrazol-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-1H-pyrazol-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 146454896) has the molecular formula C23H23F2N5O and a molecular weight of 423.47 g/mol. Its IUPAC name is (5-cyclopropyl-1H-pyrazol-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-1H-pyrazol-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 CID146454896
Molecular FormulaC23H23F2N5O
Molecular Weight423.47 g/mol
Exact Mass423.19
IUPAC Name(5-cyclopropyl-1H-pyrazol-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)c1cn[nH]c1C1CC1
InChIInChI=1S/C23H23F2N5O/c1-29-22(13-7-14(24)9-15(25)8-13)17-10-16-3-2-4-19(21(17)28-29)30(16)23(31)18-11-26-27-20(18)12-5-6-12/h7-9,11-12,16,19H,2-6,10H2,1H3,(H,26,27)/t16-,19+/m1/s1
InChIKeyMZSUQKXMJRRSQS-APWZRJJASA-N
XLogP4.26
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (5-cyclopropyl-1H-pyrazol-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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Frequently Asked Questions

What is the IUPAC name of (5-cyclopropyl-1H-pyrazol-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-1H-pyrazol-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 146454896) is (5-cyclopropyl-1H-pyrazol-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-1H-pyrazol-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-1H-pyrazol-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)c1cn[nH]c1C1CC1.
What is the InChIKey of (5-cyclopropyl-1H-pyrazol-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 MZSUQKXMJRRSQS-APWZRJJASA-N. The full InChI is InChI=1S/C23H23F2N5O/c1-29-22(13-7-14(24)9-15(25)8-13)17-10-16-3-2-4-19(21(17)28-29)30(16)23(31)18-11-26-27-20(18)12-5-6-12/h7-9,11-12,16,19H,2-6,10H2,1H3,(H,26,27)/t16-,19+/m1/s1.
What are the key properties of (5-cyclopropyl-1H-pyrazol-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-1H-pyrazol-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 423.47 g/mol, XLogP of 4.26, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-cyclopropyl-1H-pyrazol-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 146454896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).