[(Z)-[amino(phenyl)methylidene]amino] 5-(3,4-dimethylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate

C23H18F3N5O2 — CID 19290195

IUPAC[(Z)-[amino(phenyl)methylidene]amino] 5-(3,4-dimethylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)O/N=C(\N)c4ccccc4)cc3n2)cc1C
InChIInChI=1S/C23H18F3N5O2/c1-13-8-9-16(10-14(13)2)17-11-19(23(24,25)26)31-20(28-17)12-18(29-31)22(32)33-30-21(27)15-6-4-3-5-7-15/h3-12H,1-2H3,(H2,27,30)
InChIKeyDRPICTYBPWMHJV-UHFFFAOYSA-N
MW453.42 g/mol
LogP4.51
Rot. Bonds4

About [(Z)-[amino(phenyl)methylidene]amino] 5-(3,4-dimethylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate

[(Z)-[amino(phenyl)methylidene]amino] 5-(3,4-dimethylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate (PubChem CID 19290195) has the molecular formula C23H18F3N5O2 and a molecular weight of 453.42 g/mol. Its IUPAC name is [(Z)-[amino(phenyl)methylidene]amino] 5-(3,4-dimethylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate.

Molecular Properties

Compound Name[(Z)-[amino(phenyl)methylidene]amino] 5-(3,4-dimethylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate
PubChem CID19290195
Molecular FormulaC23H18F3N5O2
Molecular Weight453.42 g/mol
Exact Mass453.14
IUPAC Name[(Z)-[amino(phenyl)methylidene]amino] 5-(3,4-dimethylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)O/N=C(\N)c4ccccc4)cc3n2)cc1C
InChIInChI=1S/C23H18F3N5O2/c1-13-8-9-16(10-14(13)2)17-11-19(23(24,25)26)31-20(28-17)12-18(29-31)22(32)33-30-21(27)15-6-4-3-5-7-15/h3-12H,1-2H3,(H2,27,30)
InChIKeyDRPICTYBPWMHJV-UHFFFAOYSA-N
XLogP4.51
TPSA94.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.42
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(Z)-[amino-(4-fluorophenyl)methylidene]amino] 5-(3,4-dimethylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate
CID 19292047
[(Z)-[amino-(4-nitrophenyl)methylidene]amino] 5-(4-chlorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate
CID 19298183
[(Z)-[amino-(2,4-dichlorophenyl)methylidene]amino] 5-naphthalen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate
CID 19293846
methyl 5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate
CID 1124532
5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 655493
ethyl 5-(4-bromophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate
CID 1221802
ethyl 2-[[5-(3,4-dimethylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-5-methylthiophene-3-carboxylate
CID 996960
2-[5-(3,4-dimethylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-5-phenyl-1,3,4-oxadiazole
CID 4773660
5-(3,4-dimethylphenyl)-N-(1,3-dimethylpyrazol-4-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19346278
5-(3,4-dimethylphenyl)-N-methyl-N-[(2-methylpyrazol-3-yl)methyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19458345
5-(3,4-dimethylphenyl)-N-[2-(1H-imidazol-5-yl)ethyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19590040
5-(4-ethylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 4771477

Frequently Asked Questions

What is the IUPAC name of [(Z)-[amino(phenyl)methylidene]amino] 5-(3,4-dimethylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate?
The IUPAC name of [(Z)-[amino(phenyl)methylidene]amino] 5-(3,4-dimethylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate (CID 19290195) is [(Z)-[amino(phenyl)methylidene]amino] 5-(3,4-dimethylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate.
What is the SMILES notation for [(Z)-[amino(phenyl)methylidene]amino] 5-(3,4-dimethylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate?
The canonical SMILES for [(Z)-[amino(phenyl)methylidene]amino] 5-(3,4-dimethylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate is Cc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)O/N=C(\N)c4ccccc4)cc3n2)cc1C.
What is the InChIKey of [(Z)-[amino(phenyl)methylidene]amino] 5-(3,4-dimethylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate?
The InChIKey is DRPICTYBPWMHJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3N5O2/c1-13-8-9-16(10-14(13)2)17-11-19(23(24,25)26)31-20(28-17)12-18(29-31)22(32)33-30-21(27)15-6-4-3-5-7-15/h3-12H,1-2H3,(H2,27,30).
What are the key properties of [(Z)-[amino(phenyl)methylidene]amino] 5-(3,4-dimethylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate?
[(Z)-[amino(phenyl)methylidene]amino] 5-(3,4-dimethylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate has a molecular weight of 453.42 g/mol, XLogP of 4.51, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[amino(phenyl)methylidene]amino] 5-(3,4-dimethylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate is sourced from PubChem (CID 19290195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).