3-ethyl-N-[5-[(2S,5R)-4-(3-methoxypropyl)-2,5-dimethylpiperazine-1-carbonyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-1-methylpyrazole-5-carboxamide

C25H40N8O3 — CID 59508219

IUPAC3-ethyl-N-[5-[(2S,5R)-4-(3-methoxypropyl)-2,5-dimethylpiperazine-1-carbonyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-1-methylpyrazole-5-carboxamide
SMILESCCc1cc(C(=O)Nc2n[nH]c3c2CN(C(=O)N2C[C@@H](C)N(CCCOC)C[C@@H]2C)C3(C)C)n(C)n1
InChIInChI=1S/C25H40N8O3/c1-8-18-12-20(30(6)29-18)23(34)26-22-19-15-33(25(4,5)21(19)27-28-22)24(35)32-14-16(2)31(13-17(32)3)10-9-11-36-7/h12,16-17H,8-11,13-15H2,1-7H3,(H2,26,27,28,34)/t16-,17+/m1/s1
InChIKeyZZSXHBPUUSTVHU-SJORKVTESA-N
MW500.65 g/mol
LogP2.56
Rot. Bonds7

About 3-ethyl-N-[5-[(2S,5R)-4-(3-methoxypropyl)-2,5-dimethylpiperazine-1-carbonyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-1-methylpyrazole-5-carboxamide

3-ethyl-N-[5-[(2S,5R)-4-(3-methoxypropyl)-2,5-dimethylpiperazine-1-carbonyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-1-methylpyrazole-5-carboxamide (PubChem CID 59508219) has the molecular formula C25H40N8O3 and a molecular weight of 500.65 g/mol. Its IUPAC name is 3-ethyl-N-[5-[(2S,5R)-4-(3-methoxypropyl)-2,5-dimethylpiperazine-1-carbonyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-1-methylpyrazole-5-carboxamide.

Molecular Properties

Compound Name3-ethyl-N-[5-[(2S,5R)-4-(3-methoxypropyl)-2,5-dimethylpiperazine-1-carbonyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-1-methylpyrazole-5-carboxamide
PubChem CID59508219
Molecular FormulaC25H40N8O3
Molecular Weight500.65 g/mol
Exact Mass500.32
IUPAC Name3-ethyl-N-[5-[(2S,5R)-4-(3-methoxypropyl)-2,5-dimethylpiperazine-1-carbonyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-1-methylpyrazole-5-carboxamide
SMILESCCc1cc(C(=O)Nc2n[nH]c3c2CN(C(=O)N2C[C@@H](C)N(CCCOC)C[C@@H]2C)C3(C)C)n(C)n1
InChIInChI=1S/C25H40N8O3/c1-8-18-12-20(30(6)29-18)23(34)26-22-19-15-33(25(4,5)21(19)27-28-22)24(35)32-14-16(2)31(13-17(32)3)10-9-11-36-7/h12,16-17H,8-11,13-15H2,1-7H3,(H2,26,27,28,34)/t16-,17+/m1/s1
InChIKeyZZSXHBPUUSTVHU-SJORKVTESA-N
XLogP2.56
TPSA111.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.65
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-N-[5-[(2S,5R)-4-(3-methoxypropyl)-2,5-dimethylpiperazine-1-carbonyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-1-methylpyrazole-5-carboxamide?
The IUPAC name of 3-ethyl-N-[5-[(2S,5R)-4-(3-methoxypropyl)-2,5-dimethylpiperazine-1-carbonyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-1-methylpyrazole-5-carboxamide (CID 59508219) is 3-ethyl-N-[5-[(2S,5R)-4-(3-methoxypropyl)-2,5-dimethylpiperazine-1-carbonyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-1-methylpyrazole-5-carboxamide.
What is the SMILES notation for 3-ethyl-N-[5-[(2S,5R)-4-(3-methoxypropyl)-2,5-dimethylpiperazine-1-carbonyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-1-methylpyrazole-5-carboxamide?
The canonical SMILES for 3-ethyl-N-[5-[(2S,5R)-4-(3-methoxypropyl)-2,5-dimethylpiperazine-1-carbonyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-1-methylpyrazole-5-carboxamide is CCc1cc(C(=O)Nc2n[nH]c3c2CN(C(=O)N2C[C@@H](C)N(CCCOC)C[C@@H]2C)C3(C)C)n(C)n1.
What is the InChIKey of 3-ethyl-N-[5-[(2S,5R)-4-(3-methoxypropyl)-2,5-dimethylpiperazine-1-carbonyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-1-methylpyrazole-5-carboxamide?
The InChIKey is ZZSXHBPUUSTVHU-SJORKVTESA-N. The full InChI is InChI=1S/C25H40N8O3/c1-8-18-12-20(30(6)29-18)23(34)26-22-19-15-33(25(4,5)21(19)27-28-22)24(35)32-14-16(2)31(13-17(32)3)10-9-11-36-7/h12,16-17H,8-11,13-15H2,1-7H3,(H2,26,27,28,34)/t16-,17+/m1/s1.
What are the key properties of 3-ethyl-N-[5-[(2S,5R)-4-(3-methoxypropyl)-2,5-dimethylpiperazine-1-carbonyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-1-methylpyrazole-5-carboxamide?
3-ethyl-N-[5-[(2S,5R)-4-(3-methoxypropyl)-2,5-dimethylpiperazine-1-carbonyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-1-methylpyrazole-5-carboxamide has a molecular weight of 500.65 g/mol, XLogP of 2.56, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-N-[5-[(2S,5R)-4-(3-methoxypropyl)-2,5-dimethylpiperazine-1-carbonyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-1-methylpyrazole-5-carboxamide is sourced from PubChem (CID 59508219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).