[5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-[2-(1-methylpyrazol-4-yl)azepan-1-yl]methanone

C21H23F3N6O — CID 110223040

IUPAC[5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-[2-(1-methylpyrazol-4-yl)azepan-1-yl]methanone
SMILESCn1cc(C2CCCCCN2C(=O)c2cc3nc(C4CC4)cc(C(F)(F)F)n3n2)cn1
InChIInChI=1S/C21H23F3N6O/c1-28-12-14(11-25-28)17-5-3-2-4-8-29(17)20(31)16-10-19-26-15(13-6-7-13)9-18(21(22,23)24)30(19)27-16/h9-13,17H,2-8H2,1H3
InChIKeyCRWYTMWMLDHCKP-UHFFFAOYSA-N
MW432.45 g/mol
LogP4.12
Rot. Bonds3

About [5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-[2-(1-methylpyrazol-4-yl)azepan-1-yl]methanone

[5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-[2-(1-methylpyrazol-4-yl)azepan-1-yl]methanone (PubChem CID 110223040) has the molecular formula C21H23F3N6O and a molecular weight of 432.45 g/mol. Its IUPAC name is [5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-[2-(1-methylpyrazol-4-yl)azepan-1-yl]methanone.

Molecular Properties

Compound Name[5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-[2-(1-methylpyrazol-4-yl)azepan-1-yl]methanone
PubChem CID110223040
Molecular FormulaC21H23F3N6O
Molecular Weight432.45 g/mol
Exact Mass432.19
IUPAC Name[5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-[2-(1-methylpyrazol-4-yl)azepan-1-yl]methanone
SMILESCn1cc(C2CCCCCN2C(=O)c2cc3nc(C4CC4)cc(C(F)(F)F)n3n2)cn1
InChIInChI=1S/C21H23F3N6O/c1-28-12-14(11-25-28)17-5-3-2-4-8-29(17)20(31)16-10-19-26-15(13-6-7-13)9-18(21(22,23)24)30(19)27-16/h9-13,17H,2-8H2,1H3
InChIKeyCRWYTMWMLDHCKP-UHFFFAOYSA-N
XLogP4.12
TPSA68.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.45
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[(2S)-2-(4-chlorophenyl)pyrrolidin-1-yl]-[5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone
CID 93064585
[5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-[(2R)-2-(furan-2-yl)pyrrolidin-1-yl]methanone
CID 92736283
[5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-[2-(3-ethyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]methanone
CID 47001476
[5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-[(2S)-2-(3-ethyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]methanone
CID 92893655
[2-(1-methylpyrazol-4-yl)piperidin-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone
CID 146103274
5-cyclopropyl-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19440882
[5-cyclopropyl-7-(difluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[2-(1-methylpyrazol-4-yl)azepan-1-yl]methanone
CID 110223043
[5-cyclopropyl-7-(difluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-[2-(1-methylpyrazol-3-yl)azepan-1-yl]methanone
CID 46952817
(1,5-dimethylpyrazol-3-yl)-[2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methanone
CID 86888139
cyclohexyl-[(2R)-2-(1-methylpyrazol-4-yl)azepan-1-yl]methanone
CID 92566960
(3-cyclobutyl-1,2-oxazol-5-yl)-[2-(1-methylpyrazol-4-yl)piperidin-1-yl]methanone
CID 167972128
2,2-dimethyl-1-[(2R)-2-(1-methylpyrazol-4-yl)azepan-1-yl]propan-1-one
CID 92551768

Frequently Asked Questions

What is the IUPAC name of [5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-[2-(1-methylpyrazol-4-yl)azepan-1-yl]methanone?
The IUPAC name of [5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-[2-(1-methylpyrazol-4-yl)azepan-1-yl]methanone (CID 110223040) is [5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-[2-(1-methylpyrazol-4-yl)azepan-1-yl]methanone.
What is the SMILES notation for [5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-[2-(1-methylpyrazol-4-yl)azepan-1-yl]methanone?
The canonical SMILES for [5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-[2-(1-methylpyrazol-4-yl)azepan-1-yl]methanone is Cn1cc(C2CCCCCN2C(=O)c2cc3nc(C4CC4)cc(C(F)(F)F)n3n2)cn1.
What is the InChIKey of [5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-[2-(1-methylpyrazol-4-yl)azepan-1-yl]methanone?
The InChIKey is CRWYTMWMLDHCKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N6O/c1-28-12-14(11-25-28)17-5-3-2-4-8-29(17)20(31)16-10-19-26-15(13-6-7-13)9-18(21(22,23)24)30(19)27-16/h9-13,17H,2-8H2,1H3.
What are the key properties of [5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-[2-(1-methylpyrazol-4-yl)azepan-1-yl]methanone?
[5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-[2-(1-methylpyrazol-4-yl)azepan-1-yl]methanone has a molecular weight of 432.45 g/mol, XLogP of 4.12, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-[2-(1-methylpyrazol-4-yl)azepan-1-yl]methanone is sourced from PubChem (CID 110223040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).