(7S)-5-[4-(difluoromethyl)phenyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxylic acid

C15H13F2N3O3 — CID 174162544

IUPAC(7S)-5-[4-(difluoromethyl)phenyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxylic acid
SMILESC[C@H]1CN(c2ccc(C(F)F)cc2)C(=O)c2c(C(=O)O)cnn21
InChIInChI=1S/C15H13F2N3O3/c1-8-7-19(10-4-2-9(3-5-10)13(16)17)14(21)12-11(15(22)23)6-18-20(8)12/h2-6,8,13H,7H2,1H3,(H,22,23)/t8-/m0/s1
InChIKeySKISTJWXAJCGHH-QMMMGPOBSA-N
MW321.28 g/mol
LogP2.74
Rot. Bonds3

About (7S)-5-[4-(difluoromethyl)phenyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxylic acid

(7S)-5-[4-(difluoromethyl)phenyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxylic acid (PubChem CID 174162544) has the molecular formula C15H13F2N3O3 and a molecular weight of 321.28 g/mol. Its IUPAC name is (7S)-5-[4-(difluoromethyl)phenyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxylic acid.

Molecular Properties

Compound Name(7S)-5-[4-(difluoromethyl)phenyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxylic acid
PubChem CID174162544
Molecular FormulaC15H13F2N3O3
Molecular Weight321.28 g/mol
Exact Mass321.09
IUPAC Name(7S)-5-[4-(difluoromethyl)phenyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxylic acid
SMILESC[C@H]1CN(c2ccc(C(F)F)cc2)C(=O)c2c(C(=O)O)cnn21
InChIInChI=1S/C15H13F2N3O3/c1-8-7-19(10-4-2-9(3-5-10)13(16)17)14(21)12-11(15(22)23)6-18-20(8)12/h2-6,8,13H,7H2,1H3,(H,22,23)/t8-/m0/s1
InChIKeySKISTJWXAJCGHH-QMMMGPOBSA-N
XLogP2.74
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.28
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(7S)-5-[3-(methoxymethyl)-4-(trifluoromethyl)phenyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxylic acid
CID 118700930
(4S)-2-[4-(difluoromethyl)phenyl]-4-methyl-1-oxo-N-pyridin-3-yl-3,4-dihydropyrrolo[1,2-a]pyrazine-8-carboxamide
CID 142336809
(7S)-5-(4-chlorophenyl)-7-methyl-4-oxo-N-pyrazin-2-yl-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide
CID 118694316
(7S)-7-methyl-N-(2-methyl-4-pyridinyl)-4-oxo-5-phenyl-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide
CID 118694231
ethane;7-methyl-N-(oxetan-3-yl)-4-oxo-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide
CID 145008164
(7S)-5-(4-chloro-3-methylphenyl)-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide
CID 118694283
(7S)-7-methyl-N-(4-methyl-3-pyridinyl)-4-oxo-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide;sulfane
CID 159328172
(7S)-5-(4-chlorophenyl)-7-methyl-N-(2-methyl-4-pyridinyl)-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide
CID 118694175
ethane;7-methyl-N-(2-methylpyridine-4-carbonyl)-4-oxo-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide
CID 145008175
N-(3-methoxy-2-pyridinyl)-7-methyl-4-oxo-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide
CID 140801521
N-[(7S)-7-methyl-4-oxo-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]benzamide
CID 118693863
(7S)-3-(aminomethyl)-7-methyl-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
CID 118700910

Frequently Asked Questions

What is the IUPAC name of (7S)-5-[4-(difluoromethyl)phenyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxylic acid?
The IUPAC name of (7S)-5-[4-(difluoromethyl)phenyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxylic acid (CID 174162544) is (7S)-5-[4-(difluoromethyl)phenyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxylic acid.
What is the SMILES notation for (7S)-5-[4-(difluoromethyl)phenyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxylic acid?
The canonical SMILES for (7S)-5-[4-(difluoromethyl)phenyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxylic acid is C[C@H]1CN(c2ccc(C(F)F)cc2)C(=O)c2c(C(=O)O)cnn21.
What is the InChIKey of (7S)-5-[4-(difluoromethyl)phenyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxylic acid?
The InChIKey is SKISTJWXAJCGHH-QMMMGPOBSA-N. The full InChI is InChI=1S/C15H13F2N3O3/c1-8-7-19(10-4-2-9(3-5-10)13(16)17)14(21)12-11(15(22)23)6-18-20(8)12/h2-6,8,13H,7H2,1H3,(H,22,23)/t8-/m0/s1.
What are the key properties of (7S)-5-[4-(difluoromethyl)phenyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxylic acid?
(7S)-5-[4-(difluoromethyl)phenyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxylic acid has a molecular weight of 321.28 g/mol, XLogP of 2.74, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-5-[4-(difluoromethyl)phenyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxylic acid is sourced from PubChem (CID 174162544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).