1-[7-[(1,5-dimethylpyrazol-3-yl)amino]-10-ethyl-3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]ethanone

C18H21N7O — CID 122473473

IUPAC1-[7-[(1,5-dimethylpyrazol-3-yl)amino]-10-ethyl-3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]ethanone
SMILESCCn1c(C(C)=O)cc2c3c(ncn3C)c(Nc3cc(C)n(C)n3)nc21
InChIInChI=1S/C18H21N7O/c1-6-25-13(11(3)26)8-12-16-15(19-9-23(16)4)17(21-18(12)25)20-14-7-10(2)24(5)22-14/h7-9H,6H2,1-5H3,(H,20,21,22)
InChIKeyPUEDVQKKVRJXDZ-UHFFFAOYSA-N
MW351.41 g/mol
LogP2.93
Rot. Bonds4

About 1-[7-[(1,5-dimethylpyrazol-3-yl)amino]-10-ethyl-3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]ethanone

1-[7-[(1,5-dimethylpyrazol-3-yl)amino]-10-ethyl-3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]ethanone (PubChem CID 122473473) has the molecular formula C18H21N7O and a molecular weight of 351.41 g/mol. Its IUPAC name is 1-[7-[(1,5-dimethylpyrazol-3-yl)amino]-10-ethyl-3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]ethanone.

Molecular Properties

Compound Name1-[7-[(1,5-dimethylpyrazol-3-yl)amino]-10-ethyl-3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]ethanone
PubChem CID122473473
Molecular FormulaC18H21N7O
Molecular Weight351.41 g/mol
Exact Mass351.18
IUPAC Name1-[7-[(1,5-dimethylpyrazol-3-yl)amino]-10-ethyl-3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]ethanone
SMILESCCn1c(C(C)=O)cc2c3c(ncn3C)c(Nc3cc(C)n(C)n3)nc21
InChIInChI=1S/C18H21N7O/c1-6-25-13(11(3)26)8-12-16-15(19-9-23(16)4)17(21-18(12)25)20-14-7-10(2)24(5)22-14/h7-9H,6H2,1-5H3,(H,20,21,22)
InChIKeyPUEDVQKKVRJXDZ-UHFFFAOYSA-N
XLogP2.93
TPSA82.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[7-[(1,5-dimethylpyrazol-3-yl)amino]-10-ethyl-3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[7-[(1,5-dimethylpyrazol-3-yl)amino]-10-ethyl-3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]ethanone?
The IUPAC name of 1-[7-[(1,5-dimethylpyrazol-3-yl)amino]-10-ethyl-3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]ethanone (CID 122473473) is 1-[7-[(1,5-dimethylpyrazol-3-yl)amino]-10-ethyl-3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]ethanone.
What is the SMILES notation for 1-[7-[(1,5-dimethylpyrazol-3-yl)amino]-10-ethyl-3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]ethanone?
The canonical SMILES for 1-[7-[(1,5-dimethylpyrazol-3-yl)amino]-10-ethyl-3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]ethanone is CCn1c(C(C)=O)cc2c3c(ncn3C)c(Nc3cc(C)n(C)n3)nc21.
What is the InChIKey of 1-[7-[(1,5-dimethylpyrazol-3-yl)amino]-10-ethyl-3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]ethanone?
The InChIKey is PUEDVQKKVRJXDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N7O/c1-6-25-13(11(3)26)8-12-16-15(19-9-23(16)4)17(21-18(12)25)20-14-7-10(2)24(5)22-14/h7-9H,6H2,1-5H3,(H,20,21,22).
What are the key properties of 1-[7-[(1,5-dimethylpyrazol-3-yl)amino]-10-ethyl-3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]ethanone?
1-[7-[(1,5-dimethylpyrazol-3-yl)amino]-10-ethyl-3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]ethanone has a molecular weight of 351.41 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-[(1,5-dimethylpyrazol-3-yl)amino]-10-ethyl-3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]ethanone is sourced from PubChem (CID 122473473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).