(7S)-3-[2-(6-amino-3-pyridinyl)-1H-imidazol-5-yl]-7-methyl-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one

C22H18F3N7O — CID 121378785

IUPAC(7S)-3-[2-(6-amino-3-pyridinyl)-1H-imidazol-5-yl]-7-methyl-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
SMILESC[C@H]1CN(c2ccc(C(F)(F)F)cc2)C(=O)c2c(-c3cnc(-c4ccc(N)nc4)[nH]3)cnn21
InChIInChI=1S/C22H18F3N7O/c1-12-11-31(15-5-3-14(4-6-15)22(23,24)25)21(33)19-16(9-29-32(12)19)17-10-28-20(30-17)13-2-7-18(26)27-8-13/h2-10,12H,11H2,1H3,(H2,26,27)(H,28,30)/t12-/m0/s1
InChIKeyIYNOOVHICLYTSN-LBPRGKRZSA-N
MW453.43 g/mol
LogP4.16
Rot. Bonds3

About (7S)-3-[2-(6-amino-3-pyridinyl)-1H-imidazol-5-yl]-7-methyl-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one

(7S)-3-[2-(6-amino-3-pyridinyl)-1H-imidazol-5-yl]-7-methyl-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one (PubChem CID 121378785) has the molecular formula C22H18F3N7O and a molecular weight of 453.43 g/mol. Its IUPAC name is (7S)-3-[2-(6-amino-3-pyridinyl)-1H-imidazol-5-yl]-7-methyl-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one.

Molecular Properties

Compound Name(7S)-3-[2-(6-amino-3-pyridinyl)-1H-imidazol-5-yl]-7-methyl-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
PubChem CID121378785
Molecular FormulaC22H18F3N7O
Molecular Weight453.43 g/mol
Exact Mass453.15
IUPAC Name(7S)-3-[2-(6-amino-3-pyridinyl)-1H-imidazol-5-yl]-7-methyl-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
SMILESC[C@H]1CN(c2ccc(C(F)(F)F)cc2)C(=O)c2c(-c3cnc(-c4ccc(N)nc4)[nH]3)cnn21
InChIInChI=1S/C22H18F3N7O/c1-12-11-31(15-5-3-14(4-6-15)22(23,24)25)21(33)19-16(9-29-32(12)19)17-10-28-20(30-17)13-2-7-18(26)27-8-13/h2-10,12H,11H2,1H3,(H2,26,27)(H,28,30)/t12-/m0/s1
InChIKeyIYNOOVHICLYTSN-LBPRGKRZSA-N
XLogP4.16
TPSA105.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.43
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (7S)-3-[2-(6-amino-3-pyridinyl)-1H-imidazol-5-yl]-7-methyl-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one?
The IUPAC name of (7S)-3-[2-(6-amino-3-pyridinyl)-1H-imidazol-5-yl]-7-methyl-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one (CID 121378785) is (7S)-3-[2-(6-amino-3-pyridinyl)-1H-imidazol-5-yl]-7-methyl-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one.
What is the SMILES notation for (7S)-3-[2-(6-amino-3-pyridinyl)-1H-imidazol-5-yl]-7-methyl-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one?
The canonical SMILES for (7S)-3-[2-(6-amino-3-pyridinyl)-1H-imidazol-5-yl]-7-methyl-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one is C[C@H]1CN(c2ccc(C(F)(F)F)cc2)C(=O)c2c(-c3cnc(-c4ccc(N)nc4)[nH]3)cnn21.
What is the InChIKey of (7S)-3-[2-(6-amino-3-pyridinyl)-1H-imidazol-5-yl]-7-methyl-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one?
The InChIKey is IYNOOVHICLYTSN-LBPRGKRZSA-N. The full InChI is InChI=1S/C22H18F3N7O/c1-12-11-31(15-5-3-14(4-6-15)22(23,24)25)21(33)19-16(9-29-32(12)19)17-10-28-20(30-17)13-2-7-18(26)27-8-13/h2-10,12H,11H2,1H3,(H2,26,27)(H,28,30)/t12-/m0/s1.
What are the key properties of (7S)-3-[2-(6-amino-3-pyridinyl)-1H-imidazol-5-yl]-7-methyl-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one?
(7S)-3-[2-(6-amino-3-pyridinyl)-1H-imidazol-5-yl]-7-methyl-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one has a molecular weight of 453.43 g/mol, XLogP of 4.16, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-3-[2-(6-amino-3-pyridinyl)-1H-imidazol-5-yl]-7-methyl-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one is sourced from PubChem (CID 121378785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).