[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methanone;hydrochloride

C23H25ClN4O2 — CID 120657857

IUPAC[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methanone;hydrochloride
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2C(=O)N2C[C@H]3CNC[C@H]3C2)cc1.Cl
InChIInChI=1S/C23H24N4O2.ClH/c1-29-20-9-7-16(8-10-20)22-21(15-27(25-22)19-5-3-2-4-6-19)23(28)26-13-17-11-24-12-18(17)14-26;/h2-10,15,17-18,24H,11-14H2,1H3;1H/t17-,18+;
InChIKeyDEIUYGKIAQKEOS-GNXQHMNLSA-N
MW424.93 g/mol
LogP3.26
Rot. Bonds4

About [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methanone;hydrochloride

[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methanone;hydrochloride (PubChem CID 120657857) has the molecular formula C23H25ClN4O2 and a molecular weight of 424.93 g/mol. Its IUPAC name is [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methanone;hydrochloride.

Molecular Properties

Compound Name[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methanone;hydrochloride
PubChem CID120657857
Molecular FormulaC23H25ClN4O2
Molecular Weight424.93 g/mol
Exact Mass424.17
IUPAC Name[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methanone;hydrochloride
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2C(=O)N2C[C@H]3CNC[C@H]3C2)cc1.Cl
InChIInChI=1S/C23H24N4O2.ClH/c1-29-20-9-7-16(8-10-20)22-21(15-27(25-22)19-5-3-2-4-6-19)23(28)26-13-17-11-24-12-18(17)14-26;/h2-10,15,17-18,24H,11-14H2,1H3;1H/t17-,18+;
InChIKeyDEIUYGKIAQKEOS-GNXQHMNLSA-N
XLogP3.26
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.93
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methanone;hydrochloride with MolForge

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Related Compounds

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(4-ethylpiperazin-4-ium-1-yl)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methanone
CID 2333598
[4-(4-hydroxyphenyl)piperazin-1-yl]-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methanone
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(3aS,6aS)-5-[3-(4-methylphenyl)-1-phenylpyrazole-4-carbonyl]-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-one
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Frequently Asked Questions

What is the IUPAC name of [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methanone;hydrochloride?
The IUPAC name of [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methanone;hydrochloride (CID 120657857) is [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methanone;hydrochloride.
What is the SMILES notation for [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methanone;hydrochloride?
The canonical SMILES for [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methanone;hydrochloride is COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)N2C[C@H]3CNC[C@H]3C2)cc1.Cl.
What is the InChIKey of [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methanone;hydrochloride?
The InChIKey is DEIUYGKIAQKEOS-GNXQHMNLSA-N. The full InChI is InChI=1S/C23H24N4O2.ClH/c1-29-20-9-7-16(8-10-20)22-21(15-27(25-22)19-5-3-2-4-6-19)23(28)26-13-17-11-24-12-18(17)14-26;/h2-10,15,17-18,24H,11-14H2,1H3;1H/t17-,18+;.
What are the key properties of [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methanone;hydrochloride?
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methanone;hydrochloride has a molecular weight of 424.93 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methanone;hydrochloride is sourced from PubChem (CID 120657857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).