5-[2-amino-3-(1-methylpyrazol-4-yl)-1H-pyrazolo[2,3-a]pyrimidin-8-ium-5-yl]-2-[(1S)-1-cyclopropylethyl]-7-(trifluoromethyl)-3H-isoindol-1-one

C24H23F3N7O+ — CID 154585548

IUPAC5-[2-amino-3-(1-methylpyrazol-4-yl)-1H-pyrazolo[2,3-a]pyrimidin-8-ium-5-yl]-2-[(1S)-1-cyclopropylethyl]-7-(trifluoromethyl)-3H-isoindol-1-one
SMILESC[C@@H](C1CC1)N1Cc2cc(-c3cc[n+]4[nH]c(N)c(-c5cnn(C)c5)c4n3)cc(C(F)(F)F)c2C1=O
InChIInChI=1S/C24H22F3N7O/c1-12(13-3-4-13)33-11-15-7-14(8-17(24(25,26)27)19(15)23(33)35)18-5-6-34-22(30-18)20(21(28)31-34)16-9-29-32(2)10-16/h5-10,12-13H,3-4,11H2,1-2H3,(H2,28,31)/p+1/t12-/m0/s1
InChIKeyCYAPSTHKVSVUQB-LBPRGKRZSA-O
MW482.49 g/mol
LogP3.57
Rot. Bonds4

About 5-[2-amino-3-(1-methylpyrazol-4-yl)-1H-pyrazolo[2,3-a]pyrimidin-8-ium-5-yl]-2-[(1S)-1-cyclopropylethyl]-7-(trifluoromethyl)-3H-isoindol-1-one

5-[2-amino-3-(1-methylpyrazol-4-yl)-1H-pyrazolo[2,3-a]pyrimidin-8-ium-5-yl]-2-[(1S)-1-cyclopropylethyl]-7-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 154585548) has the molecular formula C24H23F3N7O+ and a molecular weight of 482.49 g/mol. Its IUPAC name is 5-[2-amino-3-(1-methylpyrazol-4-yl)-1H-pyrazolo[2,3-a]pyrimidin-8-ium-5-yl]-2-[(1S)-1-cyclopropylethyl]-7-(trifluoromethyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name5-[2-amino-3-(1-methylpyrazol-4-yl)-1H-pyrazolo[2,3-a]pyrimidin-8-ium-5-yl]-2-[(1S)-1-cyclopropylethyl]-7-(trifluoromethyl)-3H-isoindol-1-one
PubChem CID154585548
Molecular FormulaC24H23F3N7O+
Molecular Weight482.49 g/mol
Exact Mass482.19
IUPAC Name5-[2-amino-3-(1-methylpyrazol-4-yl)-1H-pyrazolo[2,3-a]pyrimidin-8-ium-5-yl]-2-[(1S)-1-cyclopropylethyl]-7-(trifluoromethyl)-3H-isoindol-1-one
SMILESC[C@@H](C1CC1)N1Cc2cc(-c3cc[n+]4[nH]c(N)c(-c5cnn(C)c5)c4n3)cc(C(F)(F)F)c2C1=O
InChIInChI=1S/C24H22F3N7O/c1-12(13-3-4-13)33-11-15-7-14(8-17(24(25,26)27)19(15)23(33)35)18-5-6-34-22(30-18)20(21(28)31-34)16-9-29-32(2)10-16/h5-10,12-13H,3-4,11H2,1-2H3,(H2,28,31)/p+1/t12-/m0/s1
InChIKeyCYAPSTHKVSVUQB-LBPRGKRZSA-O
XLogP3.57
TPSA96.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.49
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-amino-3-(1-methylpyrazol-4-yl)-1H-pyrazolo[2,3-a]pyrimidin-8-ium-5-yl]-2-[(1S)-1-cyclopropylethyl]-7-(trifluoromethyl)-3H-isoindol-1-one?
The IUPAC name of 5-[2-amino-3-(1-methylpyrazol-4-yl)-1H-pyrazolo[2,3-a]pyrimidin-8-ium-5-yl]-2-[(1S)-1-cyclopropylethyl]-7-(trifluoromethyl)-3H-isoindol-1-one (CID 154585548) is 5-[2-amino-3-(1-methylpyrazol-4-yl)-1H-pyrazolo[2,3-a]pyrimidin-8-ium-5-yl]-2-[(1S)-1-cyclopropylethyl]-7-(trifluoromethyl)-3H-isoindol-1-one.
What is the SMILES notation for 5-[2-amino-3-(1-methylpyrazol-4-yl)-1H-pyrazolo[2,3-a]pyrimidin-8-ium-5-yl]-2-[(1S)-1-cyclopropylethyl]-7-(trifluoromethyl)-3H-isoindol-1-one?
The canonical SMILES for 5-[2-amino-3-(1-methylpyrazol-4-yl)-1H-pyrazolo[2,3-a]pyrimidin-8-ium-5-yl]-2-[(1S)-1-cyclopropylethyl]-7-(trifluoromethyl)-3H-isoindol-1-one is C[C@@H](C1CC1)N1Cc2cc(-c3cc[n+]4[nH]c(N)c(-c5cnn(C)c5)c4n3)cc(C(F)(F)F)c2C1=O.
What is the InChIKey of 5-[2-amino-3-(1-methylpyrazol-4-yl)-1H-pyrazolo[2,3-a]pyrimidin-8-ium-5-yl]-2-[(1S)-1-cyclopropylethyl]-7-(trifluoromethyl)-3H-isoindol-1-one?
The InChIKey is CYAPSTHKVSVUQB-LBPRGKRZSA-O. The full InChI is InChI=1S/C24H22F3N7O/c1-12(13-3-4-13)33-11-15-7-14(8-17(24(25,26)27)19(15)23(33)35)18-5-6-34-22(30-18)20(21(28)31-34)16-9-29-32(2)10-16/h5-10,12-13H,3-4,11H2,1-2H3,(H2,28,31)/p+1/t12-/m0/s1.
What are the key properties of 5-[2-amino-3-(1-methylpyrazol-4-yl)-1H-pyrazolo[2,3-a]pyrimidin-8-ium-5-yl]-2-[(1S)-1-cyclopropylethyl]-7-(trifluoromethyl)-3H-isoindol-1-one?
5-[2-amino-3-(1-methylpyrazol-4-yl)-1H-pyrazolo[2,3-a]pyrimidin-8-ium-5-yl]-2-[(1S)-1-cyclopropylethyl]-7-(trifluoromethyl)-3H-isoindol-1-one has a molecular weight of 482.49 g/mol, XLogP of 3.57, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-amino-3-(1-methylpyrazol-4-yl)-1H-pyrazolo[2,3-a]pyrimidin-8-ium-5-yl]-2-[(1S)-1-cyclopropylethyl]-7-(trifluoromethyl)-3H-isoindol-1-one is sourced from PubChem (CID 154585548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).