(E)-N-[5-chloro-6-(2-chloro-4-fluorophenyl)-3-(1,3-oxazol-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]-3,3-dimethylbutan-2-imine

C21H18Cl2FN5O — CID 143095632

IUPAC(E)-N-[5-chloro-6-(2-chloro-4-fluorophenyl)-3-(1,3-oxazol-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]-3,3-dimethylbutan-2-imine
SMILESC/C(=N\c1c(-c2ccc(F)cc2Cl)c(Cl)nc2c(-c3ncco3)cnn12)C(C)(C)C
InChIInChI=1S/C21H18Cl2FN5O/c1-11(21(2,3)4)27-19-16(13-6-5-12(24)9-15(13)22)17(23)28-18-14(10-26-29(18)19)20-25-7-8-30-20/h5-10H,1-4H3/b27-11+
InChIKeyGWSPZQVABIDHHV-LUOAPIJWSA-N
MW446.31 g/mol
LogP6.64
Rot. Bonds3

About (E)-N-[5-chloro-6-(2-chloro-4-fluorophenyl)-3-(1,3-oxazol-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]-3,3-dimethylbutan-2-imine

(E)-N-[5-chloro-6-(2-chloro-4-fluorophenyl)-3-(1,3-oxazol-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]-3,3-dimethylbutan-2-imine (PubChem CID 143095632) has the molecular formula C21H18Cl2FN5O and a molecular weight of 446.31 g/mol. Its IUPAC name is (E)-N-[5-chloro-6-(2-chloro-4-fluorophenyl)-3-(1,3-oxazol-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]-3,3-dimethylbutan-2-imine.

Molecular Properties

Compound Name(E)-N-[5-chloro-6-(2-chloro-4-fluorophenyl)-3-(1,3-oxazol-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]-3,3-dimethylbutan-2-imine
PubChem CID143095632
Molecular FormulaC21H18Cl2FN5O
Molecular Weight446.31 g/mol
Exact Mass445.09
IUPAC Name(E)-N-[5-chloro-6-(2-chloro-4-fluorophenyl)-3-(1,3-oxazol-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]-3,3-dimethylbutan-2-imine
SMILESC/C(=N\c1c(-c2ccc(F)cc2Cl)c(Cl)nc2c(-c3ncco3)cnn12)C(C)(C)C
InChIInChI=1S/C21H18Cl2FN5O/c1-11(21(2,3)4)27-19-16(13-6-5-12(24)9-15(13)22)17(23)28-18-14(10-26-29(18)19)20-25-7-8-30-20/h5-10H,1-4H3/b27-11+
InChIKeyGWSPZQVABIDHHV-LUOAPIJWSA-N
XLogP6.64
TPSA68.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.31
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (E)-N-[5-chloro-6-(2-chloro-4-fluorophenyl)-3-(1,3-oxazol-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]-3,3-dimethylbutan-2-imine with MolForge

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Related Compounds

5-chloro-6-(2-chloro-4-fluorophenyl)-7-(3,3-dimethylbutan-2-ylamino)-N'-hydroxypyrazolo[1,5-a]pyrimidine-3-carboximidamide
CID 135481001
2-(2,5-difluorophenyl)-1,3-oxazole
CID 10678958
5-chloro-6-(2-chloro-4-fluorophenyl)-3-(methoxymethyl)-N-(1,1,1-trifluoropropan-2-yl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 58949550
4-(2-chloro-4-fluorophenyl)-1-methylpyrazol-5-amine
CID 63038462
2-[5-(2-chloro-4-fluorophenyl)-1H-imidazol-2-yl]propan-2-amine
CID 65459124
5-chloro-2-(1,3-oxazol-2-yl)aniline
CID 59485553
4-(2-chloro-4-fluorophenyl)-5-(2-methylfuran-3-yl)-1H-pyrazol-3-amine
CID 63036359
1-[5-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-3-yl]-2,2-dimethylpropan-1-amine
CID 61325448
4-tert-butyl-6-chloro-2-(2-chloro-4-fluorophenyl)pyrimidine
CID 62946502
6-(2-chloro-4-fluorophenyl)-2,5-dimethylpyrimidin-4-amine
CID 113324920
3-(2-chloro-4-fluorophenyl)-4-methylpyridine
CID 56710047
2-(2-chloro-4-fluorophenyl)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid
CID 62945715

Frequently Asked Questions

What is the IUPAC name of (E)-N-[5-chloro-6-(2-chloro-4-fluorophenyl)-3-(1,3-oxazol-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]-3,3-dimethylbutan-2-imine?
The IUPAC name of (E)-N-[5-chloro-6-(2-chloro-4-fluorophenyl)-3-(1,3-oxazol-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]-3,3-dimethylbutan-2-imine (CID 143095632) is (E)-N-[5-chloro-6-(2-chloro-4-fluorophenyl)-3-(1,3-oxazol-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]-3,3-dimethylbutan-2-imine.
What is the SMILES notation for (E)-N-[5-chloro-6-(2-chloro-4-fluorophenyl)-3-(1,3-oxazol-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]-3,3-dimethylbutan-2-imine?
The canonical SMILES for (E)-N-[5-chloro-6-(2-chloro-4-fluorophenyl)-3-(1,3-oxazol-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]-3,3-dimethylbutan-2-imine is C/C(=N\c1c(-c2ccc(F)cc2Cl)c(Cl)nc2c(-c3ncco3)cnn12)C(C)(C)C.
What is the InChIKey of (E)-N-[5-chloro-6-(2-chloro-4-fluorophenyl)-3-(1,3-oxazol-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]-3,3-dimethylbutan-2-imine?
The InChIKey is GWSPZQVABIDHHV-LUOAPIJWSA-N. The full InChI is InChI=1S/C21H18Cl2FN5O/c1-11(21(2,3)4)27-19-16(13-6-5-12(24)9-15(13)22)17(23)28-18-14(10-26-29(18)19)20-25-7-8-30-20/h5-10H,1-4H3/b27-11+.
What are the key properties of (E)-N-[5-chloro-6-(2-chloro-4-fluorophenyl)-3-(1,3-oxazol-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]-3,3-dimethylbutan-2-imine?
(E)-N-[5-chloro-6-(2-chloro-4-fluorophenyl)-3-(1,3-oxazol-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]-3,3-dimethylbutan-2-imine has a molecular weight of 446.31 g/mol, XLogP of 6.64, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[5-chloro-6-(2-chloro-4-fluorophenyl)-3-(1,3-oxazol-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]-3,3-dimethylbutan-2-imine is sourced from PubChem (CID 143095632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).