sodium 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-carboxylate

C17H18N7NaO2 — CID 127262618

IUPACsodium 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-carboxylate
SMILESCCn1c(C(=O)[O-])cc2c3c(ncn3C)c(Nc3cc(C)n(C)n3)nc21.[Na+]
InChIInChI=1S/C17H19N7O2.Na/c1-5-24-11(17(25)26)7-10-14-13(18-8-22(14)3)15(20-16(10)24)19-12-6-9(2)23(4)21-12;/h6-8H,5H2,1-4H3,(H,25,26)(H,19,20,21);/q;+1/p-1
InChIKeyOADQHKKMHPHNSK-UHFFFAOYSA-M
MW375.37 g/mol
LogP-1.90
Rot. Bonds4

About sodium 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-carboxylate

sodium 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-carboxylate (PubChem CID 127262618) has the molecular formula C17H18N7NaO2 and a molecular weight of 375.37 g/mol. Its IUPAC name is sodium 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-carboxylate.

Molecular Properties

Compound Namesodium 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-carboxylate
PubChem CID127262618
Molecular FormulaC17H18N7NaO2
Molecular Weight375.37 g/mol
Exact Mass375.14
IUPAC Namesodium 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-carboxylate
SMILESCCn1c(C(=O)[O-])cc2c3c(ncn3C)c(Nc3cc(C)n(C)n3)nc21.[Na+]
InChIInChI=1S/C17H19N7O2.Na/c1-5-24-11(17(25)26)7-10-14-13(18-8-22(14)3)15(20-16(10)24)19-12-6-9(2)23(4)21-12;/h6-8H,5H2,1-4H3,(H,25,26)(H,19,20,21);/q;+1/p-1
InChIKeyOADQHKKMHPHNSK-UHFFFAOYSA-M
XLogP-1.90
TPSA105.62 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.37
LogP ≤ 5-1.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze sodium 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-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium 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-carboxylate?
The IUPAC name of sodium 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-carboxylate (CID 127262618) is sodium 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-carboxylate.
What is the SMILES notation for sodium 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-carboxylate?
The canonical SMILES for sodium 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-carboxylate is CCn1c(C(=O)[O-])cc2c3c(ncn3C)c(Nc3cc(C)n(C)n3)nc21.[Na+].
What is the InChIKey of sodium 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-carboxylate?
The InChIKey is OADQHKKMHPHNSK-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H19N7O2.Na/c1-5-24-11(17(25)26)7-10-14-13(18-8-22(14)3)15(20-16(10)24)19-12-6-9(2)23(4)21-12;/h6-8H,5H2,1-4H3,(H,25,26)(H,19,20,21);/q;+1/p-1.
What are the key properties of sodium 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-carboxylate?
sodium 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-carboxylate has a molecular weight of 375.37 g/mol, XLogP of -1.90, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 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-carboxylate is sourced from PubChem (CID 127262618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).