[1-(6-methyl-3-pyridinyl)-5-(1-methyltriazol-4-yl)pyrazol-3-yl]-(1,4-oxazepan-4-yl)methanone

C18H21N7O2 — CID 143664798

IUPAC[1-(6-methyl-3-pyridinyl)-5-(1-methyltriazol-4-yl)pyrazol-3-yl]-(1,4-oxazepan-4-yl)methanone
SMILESCc1ccc(-n2nc(C(=O)N3CCCOCC3)cc2-c2cn(C)nn2)cn1
InChIInChI=1S/C18H21N7O2/c1-13-4-5-14(11-19-13)25-17(16-12-23(2)22-20-16)10-15(21-25)18(26)24-6-3-8-27-9-7-24/h4-5,10-12H,3,6-9H2,1-2H3
InChIKeyHGJPAWRSKDVGAM-UHFFFAOYSA-N
MW367.41 g/mol
LogP1.23
Rot. Bonds3

About [1-(6-methyl-3-pyridinyl)-5-(1-methyltriazol-4-yl)pyrazol-3-yl]-(1,4-oxazepan-4-yl)methanone

[1-(6-methyl-3-pyridinyl)-5-(1-methyltriazol-4-yl)pyrazol-3-yl]-(1,4-oxazepan-4-yl)methanone (PubChem CID 143664798) has the molecular formula C18H21N7O2 and a molecular weight of 367.41 g/mol. Its IUPAC name is [1-(6-methyl-3-pyridinyl)-5-(1-methyltriazol-4-yl)pyrazol-3-yl]-(1,4-oxazepan-4-yl)methanone.

Molecular Properties

Compound Name[1-(6-methyl-3-pyridinyl)-5-(1-methyltriazol-4-yl)pyrazol-3-yl]-(1,4-oxazepan-4-yl)methanone
PubChem CID143664798
Molecular FormulaC18H21N7O2
Molecular Weight367.41 g/mol
Exact Mass367.18
IUPAC Name[1-(6-methyl-3-pyridinyl)-5-(1-methyltriazol-4-yl)pyrazol-3-yl]-(1,4-oxazepan-4-yl)methanone
SMILESCc1ccc(-n2nc(C(=O)N3CCCOCC3)cc2-c2cn(C)nn2)cn1
InChIInChI=1S/C18H21N7O2/c1-13-4-5-14(11-19-13)25-17(16-12-23(2)22-20-16)10-15(21-25)18(26)24-6-3-8-27-9-7-24/h4-5,10-12H,3,6-9H2,1-2H3
InChIKeyHGJPAWRSKDVGAM-UHFFFAOYSA-N
XLogP1.23
TPSA90.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [1-(6-methyl-3-pyridinyl)-5-(1-methyltriazol-4-yl)pyrazol-3-yl]-(1,4-oxazepan-4-yl)methanone?
The IUPAC name of [1-(6-methyl-3-pyridinyl)-5-(1-methyltriazol-4-yl)pyrazol-3-yl]-(1,4-oxazepan-4-yl)methanone (CID 143664798) is [1-(6-methyl-3-pyridinyl)-5-(1-methyltriazol-4-yl)pyrazol-3-yl]-(1,4-oxazepan-4-yl)methanone.
What is the SMILES notation for [1-(6-methyl-3-pyridinyl)-5-(1-methyltriazol-4-yl)pyrazol-3-yl]-(1,4-oxazepan-4-yl)methanone?
The canonical SMILES for [1-(6-methyl-3-pyridinyl)-5-(1-methyltriazol-4-yl)pyrazol-3-yl]-(1,4-oxazepan-4-yl)methanone is Cc1ccc(-n2nc(C(=O)N3CCCOCC3)cc2-c2cn(C)nn2)cn1.
What is the InChIKey of [1-(6-methyl-3-pyridinyl)-5-(1-methyltriazol-4-yl)pyrazol-3-yl]-(1,4-oxazepan-4-yl)methanone?
The InChIKey is HGJPAWRSKDVGAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N7O2/c1-13-4-5-14(11-19-13)25-17(16-12-23(2)22-20-16)10-15(21-25)18(26)24-6-3-8-27-9-7-24/h4-5,10-12H,3,6-9H2,1-2H3.
What are the key properties of [1-(6-methyl-3-pyridinyl)-5-(1-methyltriazol-4-yl)pyrazol-3-yl]-(1,4-oxazepan-4-yl)methanone?
[1-(6-methyl-3-pyridinyl)-5-(1-methyltriazol-4-yl)pyrazol-3-yl]-(1,4-oxazepan-4-yl)methanone has a molecular weight of 367.41 g/mol, XLogP of 1.23, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(6-methyl-3-pyridinyl)-5-(1-methyltriazol-4-yl)pyrazol-3-yl]-(1,4-oxazepan-4-yl)methanone is sourced from PubChem (CID 143664798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).