(4R)-4-(4-tert-butylphenyl)-3-(3-methoxyphenyl)-4,5-dihydro-1H-pyrrolo[3,4-d]pyrazol-6-one

C22H23N3O2 — CID 51426511

IUPAC(4R)-4-(4-tert-butylphenyl)-3-(3-methoxyphenyl)-4,5-dihydro-1H-pyrrolo[3,4-d]pyrazol-6-one
SMILESCOc1cccc(-c2n[nH]c3c2[C@@H](c2ccc(C(C)(C)C)cc2)NC3=O)c1
InChIInChI=1S/C22H23N3O2/c1-22(2,3)15-10-8-13(9-11-15)18-17-19(24-25-20(17)21(26)23-18)14-6-5-7-16(12-14)27-4/h5-12,18H,1-4H3,(H,23,26)(H,24,25)/t18-/m1/s1
InChIKeyDCAHDBODRHGVOV-GOSISDBHSA-N
MW361.45 g/mol
LogP4.22
Rot. Bonds3

About (4R)-4-(4-tert-butylphenyl)-3-(3-methoxyphenyl)-4,5-dihydro-1H-pyrrolo[3,4-d]pyrazol-6-one

(4R)-4-(4-tert-butylphenyl)-3-(3-methoxyphenyl)-4,5-dihydro-1H-pyrrolo[3,4-d]pyrazol-6-one (PubChem CID 51426511) has the molecular formula C22H23N3O2 and a molecular weight of 361.45 g/mol. Its IUPAC name is (4R)-4-(4-tert-butylphenyl)-3-(3-methoxyphenyl)-4,5-dihydro-1H-pyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

Compound Name(4R)-4-(4-tert-butylphenyl)-3-(3-methoxyphenyl)-4,5-dihydro-1H-pyrrolo[3,4-d]pyrazol-6-one
PubChem CID51426511
Molecular FormulaC22H23N3O2
Molecular Weight361.45 g/mol
Exact Mass361.18
IUPAC Name(4R)-4-(4-tert-butylphenyl)-3-(3-methoxyphenyl)-4,5-dihydro-1H-pyrrolo[3,4-d]pyrazol-6-one
SMILESCOc1cccc(-c2n[nH]c3c2[C@@H](c2ccc(C(C)(C)C)cc2)NC3=O)c1
InChIInChI=1S/C22H23N3O2/c1-22(2,3)15-10-8-13(9-11-15)18-17-19(24-25-20(17)21(26)23-18)14-6-5-7-16(12-14)27-4/h5-12,18H,1-4H3,(H,23,26)(H,24,25)/t18-/m1/s1
InChIKeyDCAHDBODRHGVOV-GOSISDBHSA-N
XLogP4.22
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-methoxyphenyl)-4-phenyl-4,5-dihydro-1H-pyrrolo[3,4-d]pyrazol-6-one
CID 19616411
4-(3-bromophenyl)-3-(3-methoxyphenyl)-4,5-dihydro-1H-pyrrolo[3,4-d]pyrazol-6-one
CID 4874495
(4S)-4-(3-fluorophenyl)-3-(3-methoxyphenyl)-4,5-dihydro-1H-pyrrolo[3,4-d]pyrazol-6-one
CID 1489876
(4R)-4-(4-hydroxy-3-methoxyphenyl)-3-(3-methoxyphenyl)-4,5-dihydro-1H-pyrrolo[3,4-d]pyrazol-6-one
CID 1489900
4-(3-ethoxy-4-hydroxyphenyl)-3-(3-methoxyphenyl)-4,5-dihydro-1H-pyrrolo[3,4-d]pyrazol-6-one
CID 4874493
(4S)-4-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-4,5-dihydro-1H-pyrrolo[3,4-d]pyrazol-6-one
CID 92700888
(4S)-4-(4-tert-butylphenyl)-3-(furan-2-yl)-4,5-dihydro-2H-pyrrolo[3,4-c]pyrazol-6-one
CID 51611426
4-(4-ethoxyphenyl)-3-(4-methoxyphenyl)-4,5-dihydro-1H-pyrrolo[3,4-d]pyrazol-6-one
CID 20854716
4-(2,5-dimethoxyphenyl)-3-(4-methoxyphenyl)-4,5-dihydro-1H-pyrrolo[3,4-d]pyrazol-6-one
CID 20854715
(4S)-4-(4-fluorophenyl)-3-(4-methylphenyl)-4,5-dihydro-1H-pyrrolo[3,4-d]pyrazol-6-one
CID 7306255
4-(3-nitrophenyl)-3-phenyl-4,5-dihydro-1H-pyrrolo[3,4-d]pyrazol-6-one
CID 4068850
(4S)-4-(2,5-dimethoxyphenyl)-3-(4-ethoxyphenyl)-4,5-dihydro-1H-pyrrolo[3,4-d]pyrazol-6-one
CID 1489850

Frequently Asked Questions

What is the IUPAC name of (4R)-4-(4-tert-butylphenyl)-3-(3-methoxyphenyl)-4,5-dihydro-1H-pyrrolo[3,4-d]pyrazol-6-one?
The IUPAC name of (4R)-4-(4-tert-butylphenyl)-3-(3-methoxyphenyl)-4,5-dihydro-1H-pyrrolo[3,4-d]pyrazol-6-one (CID 51426511) is (4R)-4-(4-tert-butylphenyl)-3-(3-methoxyphenyl)-4,5-dihydro-1H-pyrrolo[3,4-d]pyrazol-6-one.
What is the SMILES notation for (4R)-4-(4-tert-butylphenyl)-3-(3-methoxyphenyl)-4,5-dihydro-1H-pyrrolo[3,4-d]pyrazol-6-one?
The canonical SMILES for (4R)-4-(4-tert-butylphenyl)-3-(3-methoxyphenyl)-4,5-dihydro-1H-pyrrolo[3,4-d]pyrazol-6-one is COc1cccc(-c2n[nH]c3c2[C@@H](c2ccc(C(C)(C)C)cc2)NC3=O)c1.
What is the InChIKey of (4R)-4-(4-tert-butylphenyl)-3-(3-methoxyphenyl)-4,5-dihydro-1H-pyrrolo[3,4-d]pyrazol-6-one?
The InChIKey is DCAHDBODRHGVOV-GOSISDBHSA-N. The full InChI is InChI=1S/C22H23N3O2/c1-22(2,3)15-10-8-13(9-11-15)18-17-19(24-25-20(17)21(26)23-18)14-6-5-7-16(12-14)27-4/h5-12,18H,1-4H3,(H,23,26)(H,24,25)/t18-/m1/s1.
What are the key properties of (4R)-4-(4-tert-butylphenyl)-3-(3-methoxyphenyl)-4,5-dihydro-1H-pyrrolo[3,4-d]pyrazol-6-one?
(4R)-4-(4-tert-butylphenyl)-3-(3-methoxyphenyl)-4,5-dihydro-1H-pyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 361.45 g/mol, XLogP of 4.22, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(4-tert-butylphenyl)-3-(3-methoxyphenyl)-4,5-dihydro-1H-pyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 51426511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).