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-pentaene-11-carbaldehyde

C17H19N7O — CID 122473461

IUPAC7-[(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-pentaene-11-carbaldehyde
SMILESCCn1c(C=O)cc2c3c(ncn3C)c(Nc3cc(C)n(C)n3)nc21
InChIInChI=1S/C17H19N7O/c1-5-24-11(8-25)7-12-15-14(18-9-22(15)3)16(20-17(12)24)19-13-6-10(2)23(4)21-13/h6-9H,5H2,1-4H3,(H,19,20,21)
InChIKeyHGKZSGYHGIONJB-UHFFFAOYSA-N
MW337.39 g/mol
LogP2.54
Rot. Bonds4

About 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-pentaene-11-carbaldehyde

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-pentaene-11-carbaldehyde (PubChem CID 122473461) has the molecular formula C17H19N7O and a molecular weight of 337.39 g/mol. Its IUPAC name is 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-pentaene-11-carbaldehyde.

Molecular Properties

Compound Name7-[(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-pentaene-11-carbaldehyde
PubChem CID122473461
Molecular FormulaC17H19N7O
Molecular Weight337.39 g/mol
Exact Mass337.17
IUPAC Name7-[(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-pentaene-11-carbaldehyde
SMILESCCn1c(C=O)cc2c3c(ncn3C)c(Nc3cc(C)n(C)n3)nc21
InChIInChI=1S/C17H19N7O/c1-5-24-11(8-25)7-12-15-14(18-9-22(15)3)16(20-17(12)24)19-13-6-10(2)23(4)21-13/h6-9H,5H2,1-4H3,(H,19,20,21)
InChIKeyHGKZSGYHGIONJB-UHFFFAOYSA-N
XLogP2.54
TPSA82.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.39
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 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-pentaene-11-carbaldehyde?
The IUPAC name of 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-pentaene-11-carbaldehyde (CID 122473461) is 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-pentaene-11-carbaldehyde.
What is the SMILES notation for 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-pentaene-11-carbaldehyde?
The canonical SMILES for 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-pentaene-11-carbaldehyde is CCn1c(C=O)cc2c3c(ncn3C)c(Nc3cc(C)n(C)n3)nc21.
What is the InChIKey of 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-pentaene-11-carbaldehyde?
The InChIKey is HGKZSGYHGIONJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N7O/c1-5-24-11(8-25)7-12-15-14(18-9-22(15)3)16(20-17(12)24)19-13-6-10(2)23(4)21-13/h6-9H,5H2,1-4H3,(H,19,20,21).
What are the key properties of 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-pentaene-11-carbaldehyde?
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-pentaene-11-carbaldehyde has a molecular weight of 337.39 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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-pentaene-11-carbaldehyde is sourced from PubChem (CID 122473461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).