2,9-dimethyl-13-(1H-pyrazol-5-ylamino)-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one

C14H13N7OS — CID 137397002

IUPAC2,9-dimethyl-13-(1H-pyrazol-5-ylamino)-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one
SMILESCN1C(=O)c2sccc2N(C)c2nc(Nc3ccn[nH]3)ncc21
InChIInChI=1S/C14H13N7OS/c1-20-8-4-6-23-11(8)13(22)21(2)9-7-15-14(18-12(9)20)17-10-3-5-16-19-10/h3-7H,1-2H3,(H2,15,16,17,18,19)
InChIKeyWEKLTYNUFLHJRX-UHFFFAOYSA-N
MW327.37 g/mol
LogP2.36
Rot. Bonds2

About 2,9-dimethyl-13-(1H-pyrazol-5-ylamino)-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one

2,9-dimethyl-13-(1H-pyrazol-5-ylamino)-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one (PubChem CID 137397002) has the molecular formula C14H13N7OS and a molecular weight of 327.37 g/mol. Its IUPAC name is 2,9-dimethyl-13-(1H-pyrazol-5-ylamino)-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one.

Molecular Properties

Compound Name2,9-dimethyl-13-(1H-pyrazol-5-ylamino)-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one
PubChem CID137397002
Molecular FormulaC14H13N7OS
Molecular Weight327.37 g/mol
Exact Mass327.09
IUPAC Name2,9-dimethyl-13-(1H-pyrazol-5-ylamino)-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one
SMILESCN1C(=O)c2sccc2N(C)c2nc(Nc3ccn[nH]3)ncc21
InChIInChI=1S/C14H13N7OS/c1-20-8-4-6-23-11(8)13(22)21(2)9-7-15-14(18-12(9)20)17-10-3-5-16-19-10/h3-7H,1-2H3,(H2,15,16,17,18,19)
InChIKeyWEKLTYNUFLHJRX-UHFFFAOYSA-N
XLogP2.36
TPSA90.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.37
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2,9-dimethyl-13-(1H-pyrazol-5-ylamino)-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one?
The IUPAC name of 2,9-dimethyl-13-(1H-pyrazol-5-ylamino)-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one (CID 137397002) is 2,9-dimethyl-13-(1H-pyrazol-5-ylamino)-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one.
What is the SMILES notation for 2,9-dimethyl-13-(1H-pyrazol-5-ylamino)-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one?
The canonical SMILES for 2,9-dimethyl-13-(1H-pyrazol-5-ylamino)-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one is CN1C(=O)c2sccc2N(C)c2nc(Nc3ccn[nH]3)ncc21.
What is the InChIKey of 2,9-dimethyl-13-(1H-pyrazol-5-ylamino)-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one?
The InChIKey is WEKLTYNUFLHJRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N7OS/c1-20-8-4-6-23-11(8)13(22)21(2)9-7-15-14(18-12(9)20)17-10-3-5-16-19-10/h3-7H,1-2H3,(H2,15,16,17,18,19).
What are the key properties of 2,9-dimethyl-13-(1H-pyrazol-5-ylamino)-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one?
2,9-dimethyl-13-(1H-pyrazol-5-ylamino)-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one has a molecular weight of 327.37 g/mol, XLogP of 2.36, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,9-dimethyl-13-(1H-pyrazol-5-ylamino)-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one is sourced from PubChem (CID 137397002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).