ethyl 2-[[1-(3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-yl)-5-methylpyrazole-4-carbonyl]-methylamino]acetate

C23H25N5O3 — CID 42423120

IUPACethyl 2-[[1-(3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-yl)-5-methylpyrazole-4-carbonyl]-methylamino]acetate
SMILESCCOC(=O)CN(C)C(=O)c1cnn(-c2ncc3c(n2)-c2ccccc2CCC3)c1C
InChIInChI=1S/C23H25N5O3/c1-4-31-20(29)14-27(3)22(30)19-13-25-28(15(19)2)23-24-12-17-10-7-9-16-8-5-6-11-18(16)21(17)26-23/h5-6,8,11-13H,4,7,9-10,14H2,1-3H3
InChIKeyZZKYTRFHNQZSDL-UHFFFAOYSA-N
MW419.49 g/mol
LogP2.76
Rot. Bonds5

About ethyl 2-[[1-(3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-yl)-5-methylpyrazole-4-carbonyl]-methylamino]acetate

ethyl 2-[[1-(3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-yl)-5-methylpyrazole-4-carbonyl]-methylamino]acetate (PubChem CID 42423120) has the molecular formula C23H25N5O3 and a molecular weight of 419.49 g/mol. Its IUPAC name is ethyl 2-[[1-(3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-yl)-5-methylpyrazole-4-carbonyl]-methylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[[1-(3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-yl)-5-methylpyrazole-4-carbonyl]-methylamino]acetate
PubChem CID42423120
Molecular FormulaC23H25N5O3
Molecular Weight419.49 g/mol
Exact Mass419.20
IUPAC Nameethyl 2-[[1-(3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-yl)-5-methylpyrazole-4-carbonyl]-methylamino]acetate
SMILESCCOC(=O)CN(C)C(=O)c1cnn(-c2ncc3c(n2)-c2ccccc2CCC3)c1C
InChIInChI=1S/C23H25N5O3/c1-4-31-20(29)14-27(3)22(30)19-13-25-28(15(19)2)23-24-12-17-10-7-9-16-8-5-6-11-18(16)21(17)26-23/h5-6,8,11-13H,4,7,9-10,14H2,1-3H3
InChIKeyZZKYTRFHNQZSDL-UHFFFAOYSA-N
XLogP2.76
TPSA90.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.49
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[[1-(3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-yl)-5-methylpyrazole-4-carbonyl]-methylamino]acetate 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

6-(2,5-Dimethylbenzyl)-5,7-dimethyl-3-(morpholin-4-ylcarbonyl)pyrazolo[1,5-a]pyrimidine
CID 3236274
1-(oxan-4-yl)-6-[(2-pyrimidin-5-ylphenyl)methyl]-5H-pyrazolo[4,5-c]pyridin-4-one
CID 136057603
1-[4-(2-fluorophenyl)-2-pyrimidinyl]-5-methyl-N-{[1-(4-morpholinyl)cyclopentyl]methyl}-1H-pyrazole-4-carboxamide
CID 28854259
5-cyclopropyl-1-(5,6-dihydrobenzo[h]quinazolin-2-yl)-N-(3-morpholin-4-ylpropyl)pyrazole-4-carboxamide
CID 29259188
5-cyclopropyl-1-(3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-yl)-N-ethyl-N-(2-hydroxyethyl)pyrazole-4-carboxamide
CID 42376856
[1-(3,5-Diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-yl)-5-(methoxymethyl)pyrazol-4-yl]-(4-ethylpiperazin-1-yl)methanone
CID 42422011
1-[4-(2-fluorophenyl)pyrimidin-2-yl]-5-methyl-N-[(1-morpholin-4-ylcycloheptyl)methyl]pyrazole-4-carboxamide
CID 29151213
methyl (2S)-1-[5-cyclopropyl-1-(3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-yl)pyrazole-4-carbonyl]pyrrolidine-2-carboxylate
CID 42417532
rac-3-(4-isopropylphenyl)-N-(1-methoxypropan-2-yl)-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 44580007
1-[4-(4-fluorophenyl)-5-methyl-2-pyrimidinyl]-5-isopropyl-N-[2-methyl-2-(4-morpholinyl)propyl]-1H-pyrazole-4-carboxamide
CID 28238505
1-[4-(2-fluorophenyl)pyrimidin-2-yl]-5-methyl-N-[(1-morpholin-4-ylcyclohexyl)methyl]pyrazole-4-carboxamide
CID 28357342
1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-N-(2-morpholin-4-ylethyl)-5-propan-2-ylpyrazole-4-carboxamide
CID 28429907

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[1-(3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-yl)-5-methylpyrazole-4-carbonyl]-methylamino]acetate?
The IUPAC name of ethyl 2-[[1-(3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-yl)-5-methylpyrazole-4-carbonyl]-methylamino]acetate (CID 42423120) is ethyl 2-[[1-(3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-yl)-5-methylpyrazole-4-carbonyl]-methylamino]acetate.
What is the SMILES notation for ethyl 2-[[1-(3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-yl)-5-methylpyrazole-4-carbonyl]-methylamino]acetate?
The canonical SMILES for ethyl 2-[[1-(3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-yl)-5-methylpyrazole-4-carbonyl]-methylamino]acetate is CCOC(=O)CN(C)C(=O)c1cnn(-c2ncc3c(n2)-c2ccccc2CCC3)c1C.
What is the InChIKey of ethyl 2-[[1-(3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-yl)-5-methylpyrazole-4-carbonyl]-methylamino]acetate?
The InChIKey is ZZKYTRFHNQZSDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O3/c1-4-31-20(29)14-27(3)22(30)19-13-25-28(15(19)2)23-24-12-17-10-7-9-16-8-5-6-11-18(16)21(17)26-23/h5-6,8,11-13H,4,7,9-10,14H2,1-3H3.
What are the key properties of ethyl 2-[[1-(3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-yl)-5-methylpyrazole-4-carbonyl]-methylamino]acetate?
ethyl 2-[[1-(3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-yl)-5-methylpyrazole-4-carbonyl]-methylamino]acetate has a molecular weight of 419.49 g/mol, XLogP of 2.76, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[1-(3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-yl)-5-methylpyrazole-4-carbonyl]-methylamino]acetate is sourced from PubChem (CID 42423120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).