4-[(7S)-5-[3-chloro-4-(trifluoromethyl)phenyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]-1-(phenylmethoxymethyl)imidazole-2-carbonitrile

C26H20ClF3N6O2 — CID 121386267

IUPAC4-[(7S)-5-[3-chloro-4-(trifluoromethyl)phenyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]-1-(phenylmethoxymethyl)imidazole-2-carbonitrile
SMILESC[C@H]1CN(c2ccc(C(F)(F)F)c(Cl)c2)C(=O)c2c(-c3cn(COCc4ccccc4)c(C#N)n3)cnn21
InChIInChI=1S/C26H20ClF3N6O2/c1-16-12-35(18-7-8-20(21(27)9-18)26(28,29)30)25(37)24-19(11-32-36(16)24)22-13-34(23(10-31)33-22)15-38-14-17-5-3-2-4-6-17/h2-9,11,13,16H,12,14-15H2,1H3/t16-/m0/s1
InChIKeyXTUHBVWYVRDIDG-INIZCTEOSA-N
MW540.93 g/mol
LogP5.69
Rot. Bonds6

About 4-[(7S)-5-[3-chloro-4-(trifluoromethyl)phenyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]-1-(phenylmethoxymethyl)imidazole-2-carbonitrile

4-[(7S)-5-[3-chloro-4-(trifluoromethyl)phenyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]-1-(phenylmethoxymethyl)imidazole-2-carbonitrile (PubChem CID 121386267) has the molecular formula C26H20ClF3N6O2 and a molecular weight of 540.93 g/mol. Its IUPAC name is 4-[(7S)-5-[3-chloro-4-(trifluoromethyl)phenyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]-1-(phenylmethoxymethyl)imidazole-2-carbonitrile.

Molecular Properties

Compound Name4-[(7S)-5-[3-chloro-4-(trifluoromethyl)phenyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]-1-(phenylmethoxymethyl)imidazole-2-carbonitrile
PubChem CID121386267
Molecular FormulaC26H20ClF3N6O2
Molecular Weight540.93 g/mol
Exact Mass540.13
IUPAC Name4-[(7S)-5-[3-chloro-4-(trifluoromethyl)phenyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]-1-(phenylmethoxymethyl)imidazole-2-carbonitrile
SMILESC[C@H]1CN(c2ccc(C(F)(F)F)c(Cl)c2)C(=O)c2c(-c3cn(COCc4ccccc4)c(C#N)n3)cnn21
InChIInChI=1S/C26H20ClF3N6O2/c1-16-12-35(18-7-8-20(21(27)9-18)26(28,29)30)25(37)24-19(11-32-36(16)24)22-13-34(23(10-31)33-22)15-38-14-17-5-3-2-4-6-17/h2-9,11,13,16H,12,14-15H2,1H3/t16-/m0/s1
InChIKeyXTUHBVWYVRDIDG-INIZCTEOSA-N
XLogP5.69
TPSA88.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.93
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 4-[(7S)-5-[3-chloro-4-(trifluoromethyl)phenyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]-1-(phenylmethoxymethyl)imidazole-2-carbonitrile?
The IUPAC name of 4-[(7S)-5-[3-chloro-4-(trifluoromethyl)phenyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]-1-(phenylmethoxymethyl)imidazole-2-carbonitrile (CID 121386267) is 4-[(7S)-5-[3-chloro-4-(trifluoromethyl)phenyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]-1-(phenylmethoxymethyl)imidazole-2-carbonitrile.
What is the SMILES notation for 4-[(7S)-5-[3-chloro-4-(trifluoromethyl)phenyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]-1-(phenylmethoxymethyl)imidazole-2-carbonitrile?
The canonical SMILES for 4-[(7S)-5-[3-chloro-4-(trifluoromethyl)phenyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]-1-(phenylmethoxymethyl)imidazole-2-carbonitrile is C[C@H]1CN(c2ccc(C(F)(F)F)c(Cl)c2)C(=O)c2c(-c3cn(COCc4ccccc4)c(C#N)n3)cnn21.
What is the InChIKey of 4-[(7S)-5-[3-chloro-4-(trifluoromethyl)phenyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]-1-(phenylmethoxymethyl)imidazole-2-carbonitrile?
The InChIKey is XTUHBVWYVRDIDG-INIZCTEOSA-N. The full InChI is InChI=1S/C26H20ClF3N6O2/c1-16-12-35(18-7-8-20(21(27)9-18)26(28,29)30)25(37)24-19(11-32-36(16)24)22-13-34(23(10-31)33-22)15-38-14-17-5-3-2-4-6-17/h2-9,11,13,16H,12,14-15H2,1H3/t16-/m0/s1.
What are the key properties of 4-[(7S)-5-[3-chloro-4-(trifluoromethyl)phenyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]-1-(phenylmethoxymethyl)imidazole-2-carbonitrile?
4-[(7S)-5-[3-chloro-4-(trifluoromethyl)phenyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]-1-(phenylmethoxymethyl)imidazole-2-carbonitrile has a molecular weight of 540.93 g/mol, XLogP of 5.69, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(7S)-5-[3-chloro-4-(trifluoromethyl)phenyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]-1-(phenylmethoxymethyl)imidazole-2-carbonitrile is sourced from PubChem (CID 121386267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).