N-(3-chloro-4-fluorophenyl)-3-[3-(1,1-difluoroethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-5-amine

C20H14ClF3N4O — CID 143597976

IUPACN-(3-chloro-4-fluorophenyl)-3-[3-(1,1-difluoroethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-5-amine
SMILESCC(F)(F)Oc1cccc(-c2cnn3ccc(Nc4ccc(F)c(Cl)c4)nc23)c1
InChIInChI=1S/C20H14ClF3N4O/c1-20(23,24)29-14-4-2-3-12(9-14)15-11-25-28-8-7-18(27-19(15)28)26-13-5-6-17(22)16(21)10-13/h2-11H,1H3,(H,26,27)
InChIKeyXIKWVYWKEGNZKX-UHFFFAOYSA-N
MW418.81 g/mol
LogP5.92
Rot. Bonds5

About N-(3-chloro-4-fluorophenyl)-3-[3-(1,1-difluoroethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-5-amine

N-(3-chloro-4-fluorophenyl)-3-[3-(1,1-difluoroethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-5-amine (PubChem CID 143597976) has the molecular formula C20H14ClF3N4O and a molecular weight of 418.81 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-3-[3-(1,1-difluoroethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-5-amine.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-3-[3-(1,1-difluoroethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-5-amine
PubChem CID143597976
Molecular FormulaC20H14ClF3N4O
Molecular Weight418.81 g/mol
Exact Mass418.08
IUPAC NameN-(3-chloro-4-fluorophenyl)-3-[3-(1,1-difluoroethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-5-amine
SMILESCC(F)(F)Oc1cccc(-c2cnn3ccc(Nc4ccc(F)c(Cl)c4)nc23)c1
InChIInChI=1S/C20H14ClF3N4O/c1-20(23,24)29-14-4-2-3-12(9-14)15-11-25-28-8-7-18(27-19(15)28)26-13-5-6-17(22)16(21)10-13/h2-11H,1H3,(H,26,27)
InChIKeyXIKWVYWKEGNZKX-UHFFFAOYSA-N
XLogP5.92
TPSA51.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.81
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-chloro-4-fluorophenyl)-3-thiophen-3-ylpyrazolo[1,5-a]pyrimidin-5-amine
CID 59662579
N-(3-chlorophenyl)-3-[4-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-5-amine
CID 59662415
[3-[5-(3-chloroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]methanol
CID 59662425
3-[[3-[3-(hydroxymethyl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]phenol
CID 143598112
3-(1-benzylpyrazol-4-yl)-N-(4-phenoxyphenyl)pyrazolo[1,5-a]pyrimidin-5-amine;N-[3-[5-(4-phenoxyanilino)pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]methanesulfonamide
CID 160864808
N-[5-[[3-(3-iodophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-2-methylphenyl]methanesulfonamide
CID 71129784
N-[5-[[3-(3-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-2-methylphenyl]methanesulfonamide
CID 59662357
N-[5-[[3-(3-aminophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-2-methylphenyl]methanesulfonamide
CID 59662332
5,7-dichloro-3-[3-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidine
CID 89389879
3-(3-chlorophenyl)-N-(thian-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-5-amine;ethane
CID 144515394
3-(2,3-dichlorophenyl)-N-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidin-5-amine
CID 59662501
5-chloro-3-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine
CID 59662442

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-3-[3-(1,1-difluoroethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-5-amine?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-3-[3-(1,1-difluoroethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-5-amine (CID 143597976) is N-(3-chloro-4-fluorophenyl)-3-[3-(1,1-difluoroethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-5-amine.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-3-[3-(1,1-difluoroethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-5-amine?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-3-[3-(1,1-difluoroethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-5-amine is CC(F)(F)Oc1cccc(-c2cnn3ccc(Nc4ccc(F)c(Cl)c4)nc23)c1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-3-[3-(1,1-difluoroethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-5-amine?
The InChIKey is XIKWVYWKEGNZKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClF3N4O/c1-20(23,24)29-14-4-2-3-12(9-14)15-11-25-28-8-7-18(27-19(15)28)26-13-5-6-17(22)16(21)10-13/h2-11H,1H3,(H,26,27).
What are the key properties of N-(3-chloro-4-fluorophenyl)-3-[3-(1,1-difluoroethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-5-amine?
N-(3-chloro-4-fluorophenyl)-3-[3-(1,1-difluoroethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-5-amine has a molecular weight of 418.81 g/mol, XLogP of 5.92, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-3-[3-(1,1-difluoroethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-5-amine is sourced from PubChem (CID 143597976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).