N-[5-[(2S)-2-hydroxy-2-phenylacetyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]-4-methylbenzamide

C21H20N4O3 — CID 46911328

IUPACN-[5-[(2S)-2-hydroxy-2-phenylacetyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2n[nH]c3c2CN(C(=O)[C@@H](O)c2ccccc2)C3)cc1
InChIInChI=1S/C21H20N4O3/c1-13-7-9-15(10-8-13)20(27)22-19-16-11-25(12-17(16)23-24-19)21(28)18(26)14-5-3-2-4-6-14/h2-10,18,26H,11-12H2,1H3,(H2,22,23,24,27)/t18-/m0/s1
InChIKeyATBRVKDCKYBWNX-SFHVURJKSA-N
MW376.42 g/mol
LogP2.55
Rot. Bonds4

About N-[5-[(2S)-2-hydroxy-2-phenylacetyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]-4-methylbenzamide

N-[5-[(2S)-2-hydroxy-2-phenylacetyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]-4-methylbenzamide (PubChem CID 46911328) has the molecular formula C21H20N4O3 and a molecular weight of 376.42 g/mol. Its IUPAC name is N-[5-[(2S)-2-hydroxy-2-phenylacetyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[5-[(2S)-2-hydroxy-2-phenylacetyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]-4-methylbenzamide
PubChem CID46911328
Molecular FormulaC21H20N4O3
Molecular Weight376.42 g/mol
Exact Mass376.15
IUPAC NameN-[5-[(2S)-2-hydroxy-2-phenylacetyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2n[nH]c3c2CN(C(=O)[C@@H](O)c2ccccc2)C3)cc1
InChIInChI=1S/C21H20N4O3/c1-13-7-9-15(10-8-13)20(27)22-19-16-11-25(12-17(16)23-24-19)21(28)18(26)14-5-3-2-4-6-14/h2-10,18,26H,11-12H2,1H3,(H2,22,23,24,27)/t18-/m0/s1
InChIKeyATBRVKDCKYBWNX-SFHVURJKSA-N
XLogP2.55
TPSA98.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(2S)-2-hydroxy-2-phenylacetyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]-4-methylbenzamide?
The IUPAC name of N-[5-[(2S)-2-hydroxy-2-phenylacetyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]-4-methylbenzamide (CID 46911328) is N-[5-[(2S)-2-hydroxy-2-phenylacetyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]-4-methylbenzamide.
What is the SMILES notation for N-[5-[(2S)-2-hydroxy-2-phenylacetyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]-4-methylbenzamide?
The canonical SMILES for N-[5-[(2S)-2-hydroxy-2-phenylacetyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]-4-methylbenzamide is Cc1ccc(C(=O)Nc2n[nH]c3c2CN(C(=O)[C@@H](O)c2ccccc2)C3)cc1.
What is the InChIKey of N-[5-[(2S)-2-hydroxy-2-phenylacetyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]-4-methylbenzamide?
The InChIKey is ATBRVKDCKYBWNX-SFHVURJKSA-N. The full InChI is InChI=1S/C21H20N4O3/c1-13-7-9-15(10-8-13)20(27)22-19-16-11-25(12-17(16)23-24-19)21(28)18(26)14-5-3-2-4-6-14/h2-10,18,26H,11-12H2,1H3,(H2,22,23,24,27)/t18-/m0/s1.
What are the key properties of N-[5-[(2S)-2-hydroxy-2-phenylacetyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]-4-methylbenzamide?
N-[5-[(2S)-2-hydroxy-2-phenylacetyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]-4-methylbenzamide has a molecular weight of 376.42 g/mol, XLogP of 2.55, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(2S)-2-hydroxy-2-phenylacetyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]-4-methylbenzamide is sourced from PubChem (CID 46911328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).