[3-chloro-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-morpholin-4-ylmethanone

C19H16ClF3N4O3 — CID 1113800

IUPAC[3-chloro-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-morpholin-4-ylmethanone
SMILESCOc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N4CCOCC4)c(Cl)c3n2)cc1
InChIInChI=1S/C19H16ClF3N4O3/c1-29-12-4-2-11(3-5-12)13-10-14(19(21,22)23)27-17(24-13)15(20)16(25-27)18(28)26-6-8-30-9-7-26/h2-5,10H,6-9H2,1H3
InChIKeyQKSADCKBSWCNCC-UHFFFAOYSA-N
MW440.81 g/mol
LogP3.55
Rot. Bonds3

About [3-chloro-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-morpholin-4-ylmethanone

[3-chloro-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-morpholin-4-ylmethanone (PubChem CID 1113800) has the molecular formula C19H16ClF3N4O3 and a molecular weight of 440.81 g/mol. Its IUPAC name is [3-chloro-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[3-chloro-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-morpholin-4-ylmethanone
PubChem CID1113800
Molecular FormulaC19H16ClF3N4O3
Molecular Weight440.81 g/mol
Exact Mass440.09
IUPAC Name[3-chloro-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-morpholin-4-ylmethanone
SMILESCOc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N4CCOCC4)c(Cl)c3n2)cc1
InChIInChI=1S/C19H16ClF3N4O3/c1-29-12-4-2-11(3-5-12)13-10-14(19(21,22)23)27-17(24-13)15(20)16(25-27)18(28)26-6-8-30-9-7-26/h2-5,10H,6-9H2,1H3
InChIKeyQKSADCKBSWCNCC-UHFFFAOYSA-N
XLogP3.55
TPSA68.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.81
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-chloro-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-morpholin-4-ylmethanone?
The IUPAC name of [3-chloro-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-morpholin-4-ylmethanone (CID 1113800) is [3-chloro-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [3-chloro-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [3-chloro-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-morpholin-4-ylmethanone is COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N4CCOCC4)c(Cl)c3n2)cc1.
What is the InChIKey of [3-chloro-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-morpholin-4-ylmethanone?
The InChIKey is QKSADCKBSWCNCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClF3N4O3/c1-29-12-4-2-11(3-5-12)13-10-14(19(21,22)23)27-17(24-13)15(20)16(25-27)18(28)26-6-8-30-9-7-26/h2-5,10H,6-9H2,1H3.
What are the key properties of [3-chloro-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-morpholin-4-ylmethanone?
[3-chloro-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-morpholin-4-ylmethanone has a molecular weight of 440.81 g/mol, XLogP of 3.55, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 1113800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).