3,4-dimethyl-1-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyrano[3,2-d]pyrazol-6-one

C9H7N6O2- — CID 4614603

IUPAC3,4-dimethyl-1-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyrano[3,2-d]pyrazol-6-one
SMILESCc1cc(=O)oc2c1c(C)nn2-c1nnn[n-]1
InChIInChI=1S/C9H7N6O2/c1-4-3-6(16)17-8-7(4)5(2)12-15(8)9-10-13-14-11-9/h3H,1-2H3/q-1
InChIKeyDRFKFUIPMMYVHU-UHFFFAOYSA-N
MW231.19 g/mol
LogP-0.26
Rot. Bonds1

About 3,4-dimethyl-1-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyrano[3,2-d]pyrazol-6-one

3,4-dimethyl-1-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyrano[3,2-d]pyrazol-6-one (PubChem CID 4614603) has the molecular formula C9H7N6O2- and a molecular weight of 231.19 g/mol. Its IUPAC name is 3,4-dimethyl-1-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyrano[3,2-d]pyrazol-6-one.

Molecular Properties

Compound Name3,4-dimethyl-1-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyrano[3,2-d]pyrazol-6-one
PubChem CID4614603
Molecular FormulaC9H7N6O2-
Molecular Weight231.19 g/mol
Exact Mass231.06
IUPAC Name3,4-dimethyl-1-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyrano[3,2-d]pyrazol-6-one
SMILESCc1cc(=O)oc2c1c(C)nn2-c1nnn[n-]1
InChIInChI=1S/C9H7N6O2/c1-4-3-6(16)17-8-7(4)5(2)12-15(8)9-10-13-14-11-9/h3H,1-2H3/q-1
InChIKeyDRFKFUIPMMYVHU-UHFFFAOYSA-N
XLogP-0.26
TPSA100.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.19
LogP ≤ 5-0.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-1-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyrano[3,2-d]pyrazol-6-one?
The IUPAC name of 3,4-dimethyl-1-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyrano[3,2-d]pyrazol-6-one (CID 4614603) is 3,4-dimethyl-1-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyrano[3,2-d]pyrazol-6-one.
What is the SMILES notation for 3,4-dimethyl-1-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyrano[3,2-d]pyrazol-6-one?
The canonical SMILES for 3,4-dimethyl-1-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyrano[3,2-d]pyrazol-6-one is Cc1cc(=O)oc2c1c(C)nn2-c1nnn[n-]1.
What is the InChIKey of 3,4-dimethyl-1-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyrano[3,2-d]pyrazol-6-one?
The InChIKey is DRFKFUIPMMYVHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N6O2/c1-4-3-6(16)17-8-7(4)5(2)12-15(8)9-10-13-14-11-9/h3H,1-2H3/q-1.
What are the key properties of 3,4-dimethyl-1-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyrano[3,2-d]pyrazol-6-one?
3,4-dimethyl-1-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyrano[3,2-d]pyrazol-6-one has a molecular weight of 231.19 g/mol, XLogP of -0.26, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-1-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyrano[3,2-d]pyrazol-6-one is sourced from PubChem (CID 4614603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).