3-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[4,3-c]azepine

C16H21N5O — CID 176669259

IUPAC3-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[4,3-c]azepine
SMILESCOc1ncnc(C2CC2)c1-c1nn(C)c2c1CNCCC2
InChIInChI=1S/C16H21N5O/c1-21-12-4-3-7-17-8-11(12)15(20-21)13-14(10-5-6-10)18-9-19-16(13)22-2/h9-10,17H,3-8H2,1-2H3
InChIKeyKMUFWBBGSQDQLW-UHFFFAOYSA-N
MW299.38 g/mol
LogP1.80
Rot. Bonds3

About 3-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[4,3-c]azepine

3-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[4,3-c]azepine (PubChem CID 176669259) has the molecular formula C16H21N5O and a molecular weight of 299.38 g/mol. Its IUPAC name is 3-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[4,3-c]azepine.

Molecular Properties

Compound Name3-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[4,3-c]azepine
PubChem CID176669259
Molecular FormulaC16H21N5O
Molecular Weight299.38 g/mol
Exact Mass299.17
IUPAC Name3-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[4,3-c]azepine
SMILESCOc1ncnc(C2CC2)c1-c1nn(C)c2c1CNCCC2
InChIInChI=1S/C16H21N5O/c1-21-12-4-3-7-17-8-11(12)15(20-21)13-14(10-5-6-10)18-9-19-16(13)22-2/h9-10,17H,3-8H2,1-2H3
InChIKeyKMUFWBBGSQDQLW-UHFFFAOYSA-N
XLogP1.80
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.38
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[4,3-c]azepine?
The IUPAC name of 3-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[4,3-c]azepine (CID 176669259) is 3-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[4,3-c]azepine.
What is the SMILES notation for 3-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[4,3-c]azepine?
The canonical SMILES for 3-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[4,3-c]azepine is COc1ncnc(C2CC2)c1-c1nn(C)c2c1CNCCC2.
What is the InChIKey of 3-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[4,3-c]azepine?
The InChIKey is KMUFWBBGSQDQLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O/c1-21-12-4-3-7-17-8-11(12)15(20-21)13-14(10-5-6-10)18-9-19-16(13)22-2/h9-10,17H,3-8H2,1-2H3.
What are the key properties of 3-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[4,3-c]azepine?
3-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[4,3-c]azepine has a molecular weight of 299.38 g/mol, XLogP of 1.80, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[4,3-c]azepine is sourced from PubChem (CID 176669259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).