N-[(3-chloro-5-fluoro-2-methoxyphenyl)methyl]-3-(5,5-dimethyl-2H-1,2,4-oxadiazol-3-yl)pyrazolo[1,5-a]pyrimidin-5-amine

C18H18ClFN6O2 — CID 155279120

IUPACN-[(3-chloro-5-fluoro-2-methoxyphenyl)methyl]-3-(5,5-dimethyl-2H-1,2,4-oxadiazol-3-yl)pyrazolo[1,5-a]pyrimidin-5-amine
SMILESCOc1c(Cl)cc(F)cc1CNc1ccn2ncc(C3=NC(C)(C)ON3)c2n1
InChIInChI=1S/C18H18ClFN6O2/c1-18(2)24-16(25-28-18)12-9-22-26-5-4-14(23-17(12)26)21-8-10-6-11(20)7-13(19)15(10)27-3/h4-7,9H,8H2,1-3H3,(H,21,23)(H,24,25)
InChIKeyVQSKERRMEMKMGQ-UHFFFAOYSA-N
MW404.83 g/mol
LogP3.16
Rot. Bonds5

About N-[(3-chloro-5-fluoro-2-methoxyphenyl)methyl]-3-(5,5-dimethyl-2H-1,2,4-oxadiazol-3-yl)pyrazolo[1,5-a]pyrimidin-5-amine

N-[(3-chloro-5-fluoro-2-methoxyphenyl)methyl]-3-(5,5-dimethyl-2H-1,2,4-oxadiazol-3-yl)pyrazolo[1,5-a]pyrimidin-5-amine (PubChem CID 155279120) has the molecular formula C18H18ClFN6O2 and a molecular weight of 404.83 g/mol. Its IUPAC name is N-[(3-chloro-5-fluoro-2-methoxyphenyl)methyl]-3-(5,5-dimethyl-2H-1,2,4-oxadiazol-3-yl)pyrazolo[1,5-a]pyrimidin-5-amine.

Molecular Properties

Compound NameN-[(3-chloro-5-fluoro-2-methoxyphenyl)methyl]-3-(5,5-dimethyl-2H-1,2,4-oxadiazol-3-yl)pyrazolo[1,5-a]pyrimidin-5-amine
PubChem CID155279120
Molecular FormulaC18H18ClFN6O2
Molecular Weight404.83 g/mol
Exact Mass404.12
IUPAC NameN-[(3-chloro-5-fluoro-2-methoxyphenyl)methyl]-3-(5,5-dimethyl-2H-1,2,4-oxadiazol-3-yl)pyrazolo[1,5-a]pyrimidin-5-amine
SMILESCOc1c(Cl)cc(F)cc1CNc1ccn2ncc(C3=NC(C)(C)ON3)c2n1
InChIInChI=1S/C18H18ClFN6O2/c1-18(2)24-16(25-28-18)12-9-22-26-5-4-14(23-17(12)26)21-8-10-6-11(20)7-13(19)15(10)27-3/h4-7,9H,8H2,1-3H3,(H,21,23)(H,24,25)
InChIKeyVQSKERRMEMKMGQ-UHFFFAOYSA-N
XLogP3.16
TPSA85.07 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.83
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-5-fluoro-2-methoxyphenyl)methyl]-3-(5,5-dimethyl-2H-1,2,4-oxadiazol-3-yl)pyrazolo[1,5-a]pyrimidin-5-amine?
The IUPAC name of N-[(3-chloro-5-fluoro-2-methoxyphenyl)methyl]-3-(5,5-dimethyl-2H-1,2,4-oxadiazol-3-yl)pyrazolo[1,5-a]pyrimidin-5-amine (CID 155279120) is N-[(3-chloro-5-fluoro-2-methoxyphenyl)methyl]-3-(5,5-dimethyl-2H-1,2,4-oxadiazol-3-yl)pyrazolo[1,5-a]pyrimidin-5-amine.
What is the SMILES notation for N-[(3-chloro-5-fluoro-2-methoxyphenyl)methyl]-3-(5,5-dimethyl-2H-1,2,4-oxadiazol-3-yl)pyrazolo[1,5-a]pyrimidin-5-amine?
The canonical SMILES for N-[(3-chloro-5-fluoro-2-methoxyphenyl)methyl]-3-(5,5-dimethyl-2H-1,2,4-oxadiazol-3-yl)pyrazolo[1,5-a]pyrimidin-5-amine is COc1c(Cl)cc(F)cc1CNc1ccn2ncc(C3=NC(C)(C)ON3)c2n1.
What is the InChIKey of N-[(3-chloro-5-fluoro-2-methoxyphenyl)methyl]-3-(5,5-dimethyl-2H-1,2,4-oxadiazol-3-yl)pyrazolo[1,5-a]pyrimidin-5-amine?
The InChIKey is VQSKERRMEMKMGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClFN6O2/c1-18(2)24-16(25-28-18)12-9-22-26-5-4-14(23-17(12)26)21-8-10-6-11(20)7-13(19)15(10)27-3/h4-7,9H,8H2,1-3H3,(H,21,23)(H,24,25).
What are the key properties of N-[(3-chloro-5-fluoro-2-methoxyphenyl)methyl]-3-(5,5-dimethyl-2H-1,2,4-oxadiazol-3-yl)pyrazolo[1,5-a]pyrimidin-5-amine?
N-[(3-chloro-5-fluoro-2-methoxyphenyl)methyl]-3-(5,5-dimethyl-2H-1,2,4-oxadiazol-3-yl)pyrazolo[1,5-a]pyrimidin-5-amine has a molecular weight of 404.83 g/mol, XLogP of 3.16, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-5-fluoro-2-methoxyphenyl)methyl]-3-(5,5-dimethyl-2H-1,2,4-oxadiazol-3-yl)pyrazolo[1,5-a]pyrimidin-5-amine is sourced from PubChem (CID 155279120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).