(2,3-dichlorophenyl)-[(1R,9S)-4-methyl-6-(1H-pyrazol-5-yl)-3,5,13-triazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl]methanone

C21H19Cl2N5O — CID 118949375

IUPAC(2,3-dichlorophenyl)-[(1R,9S)-4-methyl-6-(1H-pyrazol-5-yl)-3,5,13-triazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl]methanone
SMILESCc1nc(-c2ccn[nH]2)c2c(n1)[C@H]1CCC[C@@H](C2)N1C(=O)c1cccc(Cl)c1Cl
InChIInChI=1S/C21H19Cl2N5O/c1-11-25-19(16-8-9-24-27-16)14-10-12-4-2-7-17(20(14)26-11)28(12)21(29)13-5-3-6-15(22)18(13)23/h3,5-6,8-9,12,17H,2,4,7,10H2,1H3,(H,24,27)/t12-,17+/m0/s1
InChIKeyHYBKURCESSHZEZ-YVEFUNNKSA-N
MW428.32 g/mol
LogP4.77
Rot. Bonds2

About (2,3-dichlorophenyl)-[(1R,9S)-4-methyl-6-(1H-pyrazol-5-yl)-3,5,13-triazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl]methanone

(2,3-dichlorophenyl)-[(1R,9S)-4-methyl-6-(1H-pyrazol-5-yl)-3,5,13-triazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl]methanone (PubChem CID 118949375) has the molecular formula C21H19Cl2N5O and a molecular weight of 428.32 g/mol. Its IUPAC name is (2,3-dichlorophenyl)-[(1R,9S)-4-methyl-6-(1H-pyrazol-5-yl)-3,5,13-triazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl]methanone.

Molecular Properties

Compound Name(2,3-dichlorophenyl)-[(1R,9S)-4-methyl-6-(1H-pyrazol-5-yl)-3,5,13-triazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl]methanone
PubChem CID118949375
Molecular FormulaC21H19Cl2N5O
Molecular Weight428.32 g/mol
Exact Mass427.10
IUPAC Name(2,3-dichlorophenyl)-[(1R,9S)-4-methyl-6-(1H-pyrazol-5-yl)-3,5,13-triazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl]methanone
SMILESCc1nc(-c2ccn[nH]2)c2c(n1)[C@H]1CCC[C@@H](C2)N1C(=O)c1cccc(Cl)c1Cl
InChIInChI=1S/C21H19Cl2N5O/c1-11-25-19(16-8-9-24-27-16)14-10-12-4-2-7-17(20(14)26-11)28(12)21(29)13-5-3-6-15(22)18(13)23/h3,5-6,8-9,12,17H,2,4,7,10H2,1H3,(H,24,27)/t12-,17+/m0/s1
InChIKeyHYBKURCESSHZEZ-YVEFUNNKSA-N
XLogP4.77
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.32
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2,3-dichloro-4-fluorophenyl)-[(1R,9S)-4-methyl-6-(1H-pyrazol-5-yl)-3,5,13-triazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl]methanone
CID 118950257
[2-chloro-3-(trifluoromethyl)phenyl]-[6-(1H-imidazol-2-yl)-4-methyl-3,5,13-triazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl]methanone
CID 118949797
(2-chloro-4-fluorophenyl)-[(1S,9R)-6-(4-fluorophenyl)-4-methyl-3,5,13-triazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl]methanone
CID 118949310
[(1R,9S)-4-methyl-6-pyrazin-2-yl-3,5,13-triazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl]-[2-methyl-3-(trifluoromethyl)phenyl]methanone
CID 118949212
(2,4-dichlorophenyl)-[4,10,12-trimethyl-6-(1H-pyrazol-5-yl)-3,5,13-triazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl]methanone
CID 137396582
[(1R,9S,12R)-6-[C-(2-aminoethenyl)-N-methylcarbonimidoyl]-4,12-dimethyl-3,5,13-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]-(2,3-dichlorophenyl)methanone
CID 147334466
(2-chloro-4-fluorophenyl)-[(6R)-2,6-dimethyl-4-(1H-pyrazol-5-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone
CID 86280881
(1R,9S)-4-methyl-6-pyrimidin-2-yl-3,5,13-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carbaldehyde
CID 137378276
(4-chlorophenyl)-[2,6-dimethyl-4-(1H-pyrazol-5-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone
CID 86281025
[2-(5-chloro-1H-1,2,4-triazol-3-yl)phenyl]-[5-(3,5-difluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone
CID 153470506
(2,3-dichlorophenyl)-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methanone
CID 63764835
(2-chlorophenyl)-[2-(1H-pyrazol-5-yl)piperidin-1-yl]methanone
CID 123681411

Frequently Asked Questions

What is the IUPAC name of (2,3-dichlorophenyl)-[(1R,9S)-4-methyl-6-(1H-pyrazol-5-yl)-3,5,13-triazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl]methanone?
The IUPAC name of (2,3-dichlorophenyl)-[(1R,9S)-4-methyl-6-(1H-pyrazol-5-yl)-3,5,13-triazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl]methanone (CID 118949375) is (2,3-dichlorophenyl)-[(1R,9S)-4-methyl-6-(1H-pyrazol-5-yl)-3,5,13-triazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl]methanone.
What is the SMILES notation for (2,3-dichlorophenyl)-[(1R,9S)-4-methyl-6-(1H-pyrazol-5-yl)-3,5,13-triazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl]methanone?
The canonical SMILES for (2,3-dichlorophenyl)-[(1R,9S)-4-methyl-6-(1H-pyrazol-5-yl)-3,5,13-triazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl]methanone is Cc1nc(-c2ccn[nH]2)c2c(n1)[C@H]1CCC[C@@H](C2)N1C(=O)c1cccc(Cl)c1Cl.
What is the InChIKey of (2,3-dichlorophenyl)-[(1R,9S)-4-methyl-6-(1H-pyrazol-5-yl)-3,5,13-triazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl]methanone?
The InChIKey is HYBKURCESSHZEZ-YVEFUNNKSA-N. The full InChI is InChI=1S/C21H19Cl2N5O/c1-11-25-19(16-8-9-24-27-16)14-10-12-4-2-7-17(20(14)26-11)28(12)21(29)13-5-3-6-15(22)18(13)23/h3,5-6,8-9,12,17H,2,4,7,10H2,1H3,(H,24,27)/t12-,17+/m0/s1.
What are the key properties of (2,3-dichlorophenyl)-[(1R,9S)-4-methyl-6-(1H-pyrazol-5-yl)-3,5,13-triazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl]methanone?
(2,3-dichlorophenyl)-[(1R,9S)-4-methyl-6-(1H-pyrazol-5-yl)-3,5,13-triazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl]methanone has a molecular weight of 428.32 g/mol, XLogP of 4.77, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dichlorophenyl)-[(1R,9S)-4-methyl-6-(1H-pyrazol-5-yl)-3,5,13-triazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl]methanone is sourced from PubChem (CID 118949375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).