1-(6-methylpyrimidin-4-yl)-5,6,7,8-tetrahydrocyclohepta[d]pyrazol-4-one

C13H14N4O — CID 107384226

IUPAC1-(6-methylpyrimidin-4-yl)-5,6,7,8-tetrahydrocyclohepta[d]pyrazol-4-one
SMILESCc1cc(-n2ncc3c2CCCCC3=O)ncn1
InChIInChI=1S/C13H14N4O/c1-9-6-13(15-8-14-9)17-11-4-2-3-5-12(18)10(11)7-16-17/h6-8H,2-5H2,1H3
InChIKeyMUYBJJMRWJIUAQ-UHFFFAOYSA-N
MW242.28 g/mol
LogP1.88
Rot. Bonds1

About 1-(6-methylpyrimidin-4-yl)-5,6,7,8-tetrahydrocyclohepta[d]pyrazol-4-one

1-(6-methylpyrimidin-4-yl)-5,6,7,8-tetrahydrocyclohepta[d]pyrazol-4-one (PubChem CID 107384226) has the molecular formula C13H14N4O and a molecular weight of 242.28 g/mol. Its IUPAC name is 1-(6-methylpyrimidin-4-yl)-5,6,7,8-tetrahydrocyclohepta[d]pyrazol-4-one.

Molecular Properties

Compound Name1-(6-methylpyrimidin-4-yl)-5,6,7,8-tetrahydrocyclohepta[d]pyrazol-4-one
PubChem CID107384226
Molecular FormulaC13H14N4O
Molecular Weight242.28 g/mol
Exact Mass242.12
IUPAC Name1-(6-methylpyrimidin-4-yl)-5,6,7,8-tetrahydrocyclohepta[d]pyrazol-4-one
SMILESCc1cc(-n2ncc3c2CCCCC3=O)ncn1
InChIInChI=1S/C13H14N4O/c1-9-6-13(15-8-14-9)17-11-4-2-3-5-12(18)10(11)7-16-17/h6-8H,2-5H2,1H3
InChIKeyMUYBJJMRWJIUAQ-UHFFFAOYSA-N
XLogP1.88
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.28
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(6-methylpyrimidin-4-yl)-5,6,7,8-tetrahydrocyclohepta[d]pyrazol-4-one?
The IUPAC name of 1-(6-methylpyrimidin-4-yl)-5,6,7,8-tetrahydrocyclohepta[d]pyrazol-4-one (CID 107384226) is 1-(6-methylpyrimidin-4-yl)-5,6,7,8-tetrahydrocyclohepta[d]pyrazol-4-one.
What is the SMILES notation for 1-(6-methylpyrimidin-4-yl)-5,6,7,8-tetrahydrocyclohepta[d]pyrazol-4-one?
The canonical SMILES for 1-(6-methylpyrimidin-4-yl)-5,6,7,8-tetrahydrocyclohepta[d]pyrazol-4-one is Cc1cc(-n2ncc3c2CCCCC3=O)ncn1.
What is the InChIKey of 1-(6-methylpyrimidin-4-yl)-5,6,7,8-tetrahydrocyclohepta[d]pyrazol-4-one?
The InChIKey is MUYBJJMRWJIUAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O/c1-9-6-13(15-8-14-9)17-11-4-2-3-5-12(18)10(11)7-16-17/h6-8H,2-5H2,1H3.
What are the key properties of 1-(6-methylpyrimidin-4-yl)-5,6,7,8-tetrahydrocyclohepta[d]pyrazol-4-one?
1-(6-methylpyrimidin-4-yl)-5,6,7,8-tetrahydrocyclohepta[d]pyrazol-4-one has a molecular weight of 242.28 g/mol, XLogP of 1.88, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-methylpyrimidin-4-yl)-5,6,7,8-tetrahydrocyclohepta[d]pyrazol-4-one is sourced from PubChem (CID 107384226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).