[6-[(2-chloro-6-fluorophenyl)methyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl]-morpholin-4-ylmethanone

C20H20ClFN4O2 — CID 156601453

IUPAC[6-[(2-chloro-6-fluorophenyl)methyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl]-morpholin-4-ylmethanone
SMILESCc1nc2c(C(=O)N3CCOCC3)cnn2c(C)c1Cc1c(F)cccc1Cl
InChIInChI=1S/C20H20ClFN4O2/c1-12-14(10-15-17(21)4-3-5-18(15)22)13(2)26-19(24-12)16(11-23-26)20(27)25-6-8-28-9-7-25/h3-5,11H,6-10H2,1-2H3
InChIKeyOUMOWBWRYMNRBN-UHFFFAOYSA-N
MW402.86 g/mol
LogP3.20
Rot. Bonds3

About [6-[(2-chloro-6-fluorophenyl)methyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl]-morpholin-4-ylmethanone

[6-[(2-chloro-6-fluorophenyl)methyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl]-morpholin-4-ylmethanone (PubChem CID 156601453) has the molecular formula C20H20ClFN4O2 and a molecular weight of 402.86 g/mol. Its IUPAC name is [6-[(2-chloro-6-fluorophenyl)methyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[6-[(2-chloro-6-fluorophenyl)methyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl]-morpholin-4-ylmethanone
PubChem CID156601453
Molecular FormulaC20H20ClFN4O2
Molecular Weight402.86 g/mol
Exact Mass402.13
IUPAC Name[6-[(2-chloro-6-fluorophenyl)methyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl]-morpholin-4-ylmethanone
SMILESCc1nc2c(C(=O)N3CCOCC3)cnn2c(C)c1Cc1c(F)cccc1Cl
InChIInChI=1S/C20H20ClFN4O2/c1-12-14(10-15-17(21)4-3-5-18(15)22)13(2)26-19(24-12)16(11-23-26)20(27)25-6-8-28-9-7-25/h3-5,11H,6-10H2,1-2H3
InChIKeyOUMOWBWRYMNRBN-UHFFFAOYSA-N
XLogP3.20
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.86
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [6-[(2-chloro-6-fluorophenyl)methyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl]-morpholin-4-ylmethanone?
The IUPAC name of [6-[(2-chloro-6-fluorophenyl)methyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl]-morpholin-4-ylmethanone (CID 156601453) is [6-[(2-chloro-6-fluorophenyl)methyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [6-[(2-chloro-6-fluorophenyl)methyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [6-[(2-chloro-6-fluorophenyl)methyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl]-morpholin-4-ylmethanone is Cc1nc2c(C(=O)N3CCOCC3)cnn2c(C)c1Cc1c(F)cccc1Cl.
What is the InChIKey of [6-[(2-chloro-6-fluorophenyl)methyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl]-morpholin-4-ylmethanone?
The InChIKey is OUMOWBWRYMNRBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClFN4O2/c1-12-14(10-15-17(21)4-3-5-18(15)22)13(2)26-19(24-12)16(11-23-26)20(27)25-6-8-28-9-7-25/h3-5,11H,6-10H2,1-2H3.
What are the key properties of [6-[(2-chloro-6-fluorophenyl)methyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl]-morpholin-4-ylmethanone?
[6-[(2-chloro-6-fluorophenyl)methyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl]-morpholin-4-ylmethanone has a molecular weight of 402.86 g/mol, XLogP of 3.20, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(2-chloro-6-fluorophenyl)methyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 156601453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).