(4-methyl-2-phenyl-1,3-oxazol-5-yl)-(1-methyl-4,6,7,8-tetrahydropyrazolo[4,5-c]azepin-5-yl)methanone

C19H20N4O2 — CID 122152811

IUPAC(4-methyl-2-phenyl-1,3-oxazol-5-yl)-(1-methyl-4,6,7,8-tetrahydropyrazolo[4,5-c]azepin-5-yl)methanone
SMILESCc1nc(-c2ccccc2)oc1C(=O)N1CCCc2c(cnn2C)C1
InChIInChI=1S/C19H20N4O2/c1-13-17(25-18(21-13)14-7-4-3-5-8-14)19(24)23-10-6-9-16-15(12-23)11-20-22(16)2/h3-5,7-8,11H,6,9-10,12H2,1-2H3
InChIKeyIHDMWNJMZGXNLL-UHFFFAOYSA-N
MW336.40 g/mol
LogP2.97
Rot. Bonds2

About (4-methyl-2-phenyl-1,3-oxazol-5-yl)-(1-methyl-4,6,7,8-tetrahydropyrazolo[4,5-c]azepin-5-yl)methanone

(4-methyl-2-phenyl-1,3-oxazol-5-yl)-(1-methyl-4,6,7,8-tetrahydropyrazolo[4,5-c]azepin-5-yl)methanone (PubChem CID 122152811) has the molecular formula C19H20N4O2 and a molecular weight of 336.40 g/mol. Its IUPAC name is (4-methyl-2-phenyl-1,3-oxazol-5-yl)-(1-methyl-4,6,7,8-tetrahydropyrazolo[4,5-c]azepin-5-yl)methanone.

Molecular Properties

Compound Name(4-methyl-2-phenyl-1,3-oxazol-5-yl)-(1-methyl-4,6,7,8-tetrahydropyrazolo[4,5-c]azepin-5-yl)methanone
PubChem CID122152811
Molecular FormulaC19H20N4O2
Molecular Weight336.40 g/mol
Exact Mass336.16
IUPAC Name(4-methyl-2-phenyl-1,3-oxazol-5-yl)-(1-methyl-4,6,7,8-tetrahydropyrazolo[4,5-c]azepin-5-yl)methanone
SMILESCc1nc(-c2ccccc2)oc1C(=O)N1CCCc2c(cnn2C)C1
InChIInChI=1S/C19H20N4O2/c1-13-17(25-18(21-13)14-7-4-3-5-8-14)19(24)23-10-6-9-16-15(12-23)11-20-22(16)2/h3-5,7-8,11H,6,9-10,12H2,1-2H3
InChIKeyIHDMWNJMZGXNLL-UHFFFAOYSA-N
XLogP2.97
TPSA64.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.40
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4-methyl-2-phenyl-1,3-oxazol-5-yl)-(1-methyl-4,6,7,8-tetrahydropyrazolo[4,5-c]azepin-5-yl)methanone?
The IUPAC name of (4-methyl-2-phenyl-1,3-oxazol-5-yl)-(1-methyl-4,6,7,8-tetrahydropyrazolo[4,5-c]azepin-5-yl)methanone (CID 122152811) is (4-methyl-2-phenyl-1,3-oxazol-5-yl)-(1-methyl-4,6,7,8-tetrahydropyrazolo[4,5-c]azepin-5-yl)methanone.
What is the SMILES notation for (4-methyl-2-phenyl-1,3-oxazol-5-yl)-(1-methyl-4,6,7,8-tetrahydropyrazolo[4,5-c]azepin-5-yl)methanone?
The canonical SMILES for (4-methyl-2-phenyl-1,3-oxazol-5-yl)-(1-methyl-4,6,7,8-tetrahydropyrazolo[4,5-c]azepin-5-yl)methanone is Cc1nc(-c2ccccc2)oc1C(=O)N1CCCc2c(cnn2C)C1.
What is the InChIKey of (4-methyl-2-phenyl-1,3-oxazol-5-yl)-(1-methyl-4,6,7,8-tetrahydropyrazolo[4,5-c]azepin-5-yl)methanone?
The InChIKey is IHDMWNJMZGXNLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O2/c1-13-17(25-18(21-13)14-7-4-3-5-8-14)19(24)23-10-6-9-16-15(12-23)11-20-22(16)2/h3-5,7-8,11H,6,9-10,12H2,1-2H3.
What are the key properties of (4-methyl-2-phenyl-1,3-oxazol-5-yl)-(1-methyl-4,6,7,8-tetrahydropyrazolo[4,5-c]azepin-5-yl)methanone?
(4-methyl-2-phenyl-1,3-oxazol-5-yl)-(1-methyl-4,6,7,8-tetrahydropyrazolo[4,5-c]azepin-5-yl)methanone has a molecular weight of 336.40 g/mol, XLogP of 2.97, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-2-phenyl-1,3-oxazol-5-yl)-(1-methyl-4,6,7,8-tetrahydropyrazolo[4,5-c]azepin-5-yl)methanone is sourced from PubChem (CID 122152811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).