3-acetamido-N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide

C20H28N6O2 — CID 58015722

IUPAC3-acetamido-N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide
SMILESCC(=O)Nc1n[nH]c2c1CN(C(=O)N[C@H](CN(C)C)c1ccccc1)C2(C)C
InChIInChI=1S/C20H28N6O2/c1-13(27)21-18-15-11-26(20(2,3)17(15)23-24-18)19(28)22-16(12-25(4)5)14-9-7-6-8-10-14/h6-10,16H,11-12H2,1-5H3,(H,22,28)(H2,21,23,24,27)/t16-/m1/s1
InChIKeyWFNYBFVVIUOOSV-MRXNPFEDSA-N
MW384.48 g/mol
LogP2.43
Rot. Bonds5

About 3-acetamido-N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide

3-acetamido-N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide (PubChem CID 58015722) has the molecular formula C20H28N6O2 and a molecular weight of 384.48 g/mol. Its IUPAC name is 3-acetamido-N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-acetamido-N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide
PubChem CID58015722
Molecular FormulaC20H28N6O2
Molecular Weight384.48 g/mol
Exact Mass384.23
IUPAC Name3-acetamido-N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide
SMILESCC(=O)Nc1n[nH]c2c1CN(C(=O)N[C@H](CN(C)C)c1ccccc1)C2(C)C
InChIInChI=1S/C20H28N6O2/c1-13(27)21-18-15-11-26(20(2,3)17(15)23-24-18)19(28)22-16(12-25(4)5)14-9-7-6-8-10-14/h6-10,16H,11-12H2,1-5H3,(H,22,28)(H2,21,23,24,27)/t16-/m1/s1
InChIKeyWFNYBFVVIUOOSV-MRXNPFEDSA-N
XLogP2.43
TPSA93.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-acetamido-N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide?
The IUPAC name of 3-acetamido-N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide (CID 58015722) is 3-acetamido-N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide.
What is the SMILES notation for 3-acetamido-N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide?
The canonical SMILES for 3-acetamido-N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide is CC(=O)Nc1n[nH]c2c1CN(C(=O)N[C@H](CN(C)C)c1ccccc1)C2(C)C.
What is the InChIKey of 3-acetamido-N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide?
The InChIKey is WFNYBFVVIUOOSV-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H28N6O2/c1-13(27)21-18-15-11-26(20(2,3)17(15)23-24-18)19(28)22-16(12-25(4)5)14-9-7-6-8-10-14/h6-10,16H,11-12H2,1-5H3,(H,22,28)(H2,21,23,24,27)/t16-/m1/s1.
What are the key properties of 3-acetamido-N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide?
3-acetamido-N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide has a molecular weight of 384.48 g/mol, XLogP of 2.43, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetamido-N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide is sourced from PubChem (CID 58015722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).