(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

C23H23Cl2N5O — CID 137396582

IUPAC(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
SMILESCc1nc(-c2ccn[nH]2)c2c(n1)C1C(C)CC(C)C(C2)N1C(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C23H23Cl2N5O/c1-11-8-12(2)22-21-16(20(27-13(3)28-21)18-6-7-26-29-18)10-19(11)30(22)23(31)15-5-4-14(24)9-17(15)25/h4-7,9,11-12,19,22H,8,10H2,1-3H3,(H,26,29)
InChIKeyVJMJNNFMGCPFMK-UHFFFAOYSA-N
MW456.38 g/mol
LogP5.27
Rot. Bonds2

About (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

(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 (PubChem CID 137396582) has the molecular formula C23H23Cl2N5O and a molecular weight of 456.38 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID137396582
Molecular FormulaC23H23Cl2N5O
Molecular Weight456.38 g/mol
Exact Mass455.13
IUPAC Name(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
SMILESCc1nc(-c2ccn[nH]2)c2c(n1)C1C(C)CC(C)C(C2)N1C(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C23H23Cl2N5O/c1-11-8-12(2)22-21-16(20(27-13(3)28-21)18-6-7-26-29-18)10-19(11)30(22)23(31)15-5-4-14(24)9-17(15)25/h4-7,9,11-12,19,22H,8,10H2,1-3H3,(H,26,29)
InChIKeyVJMJNNFMGCPFMK-UHFFFAOYSA-N
XLogP5.27
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.38
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-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
(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-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
[2,6-dimethyl-4-(1H-pyrazol-5-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-(4-fluoro-2-methylphenyl)methanone
CID 90407277
3-(2,4-dichlorobenzoyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 63791942
(2-chloro-4-methylphenyl)-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanone
CID 885739
(2,4-dichlorophenyl)-(3,4,5-trimethylpiperazin-1-yl)methanone
CID 110662344
(2,4-dichlorophenyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone
CID 106671362
(2,4-dichlorophenyl)-(2-methylpiperazin-1-yl)methanone
CID 62672241
1-(2,4-dichlorobenzoyl)-3-methylpyrrolidine-2-carboxylic acid
CID 102775267
(2,4-dichlorophenyl)-(3-methoxy-5-phenyl-1,2,4-triazol-1-yl)methanone
CID 42727132

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1nc(-c2ccn[nH]2)c2c(n1)C1C(C)CC(C)C(C2)N1C(=O)c1ccc(Cl)cc1Cl.
What is the InChIKey of (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?
The InChIKey is VJMJNNFMGCPFMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23Cl2N5O/c1-11-8-12(2)22-21-16(20(27-13(3)28-21)18-6-7-26-29-18)10-19(11)30(22)23(31)15-5-4-14(24)9-17(15)25/h4-7,9,11-12,19,22H,8,10H2,1-3H3,(H,26,29).
What are the key properties of (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?
(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 has a molecular weight of 456.38 g/mol, XLogP of 5.27, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 137396582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).