[8-(3-chlorophenyl)-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazin-3-yl]-morpholin-4-ylmethanone

C18H18ClN5O2 — CID 43840841

IUPAC[8-(3-chlorophenyl)-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazin-3-yl]-morpholin-4-ylmethanone
SMILESCc1nn2c(C)c(C(=O)N3CCOCC3)nnc2c1-c1cccc(Cl)c1
InChIInChI=1S/C18H18ClN5O2/c1-11-15(13-4-3-5-14(19)10-13)17-21-20-16(12(2)24(17)22-11)18(25)23-6-8-26-9-7-23/h3-5,10H,6-9H2,1-2H3
InChIKeyXKLMSLAZWQCJSO-UHFFFAOYSA-N
MW371.83 g/mol
LogP2.53
Rot. Bonds2

About [8-(3-chlorophenyl)-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazin-3-yl]-morpholin-4-ylmethanone

[8-(3-chlorophenyl)-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazin-3-yl]-morpholin-4-ylmethanone (PubChem CID 43840841) has the molecular formula C18H18ClN5O2 and a molecular weight of 371.83 g/mol. Its IUPAC name is [8-(3-chlorophenyl)-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazin-3-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[8-(3-chlorophenyl)-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazin-3-yl]-morpholin-4-ylmethanone
PubChem CID43840841
Molecular FormulaC18H18ClN5O2
Molecular Weight371.83 g/mol
Exact Mass371.11
IUPAC Name[8-(3-chlorophenyl)-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazin-3-yl]-morpholin-4-ylmethanone
SMILESCc1nn2c(C)c(C(=O)N3CCOCC3)nnc2c1-c1cccc(Cl)c1
InChIInChI=1S/C18H18ClN5O2/c1-11-15(13-4-3-5-14(19)10-13)17-21-20-16(12(2)24(17)22-11)18(25)23-6-8-26-9-7-23/h3-5,10H,6-9H2,1-2H3
InChIKeyXKLMSLAZWQCJSO-UHFFFAOYSA-N
XLogP2.53
TPSA72.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.83
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [8-(3-chlorophenyl)-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazin-3-yl]-morpholin-4-ylmethanone?
The IUPAC name of [8-(3-chlorophenyl)-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazin-3-yl]-morpholin-4-ylmethanone (CID 43840841) is [8-(3-chlorophenyl)-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazin-3-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [8-(3-chlorophenyl)-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazin-3-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [8-(3-chlorophenyl)-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazin-3-yl]-morpholin-4-ylmethanone is Cc1nn2c(C)c(C(=O)N3CCOCC3)nnc2c1-c1cccc(Cl)c1.
What is the InChIKey of [8-(3-chlorophenyl)-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazin-3-yl]-morpholin-4-ylmethanone?
The InChIKey is XKLMSLAZWQCJSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN5O2/c1-11-15(13-4-3-5-14(19)10-13)17-21-20-16(12(2)24(17)22-11)18(25)23-6-8-26-9-7-23/h3-5,10H,6-9H2,1-2H3.
What are the key properties of [8-(3-chlorophenyl)-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazin-3-yl]-morpholin-4-ylmethanone?
[8-(3-chlorophenyl)-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazin-3-yl]-morpholin-4-ylmethanone has a molecular weight of 371.83 g/mol, XLogP of 2.53, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [8-(3-chlorophenyl)-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazin-3-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 43840841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).