N-[5-[(2S,5R)-2,5-dimethyl-4-(oxan-4-ylmethyl)piperazine-1-carbonyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-1-methylpyrazole-3-carboxamide

C25H38N8O3 — CID 66739309

IUPACN-[5-[(2S,5R)-2,5-dimethyl-4-(oxan-4-ylmethyl)piperazine-1-carbonyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-1-methylpyrazole-3-carboxamide
SMILESC[C@@H]1CN(C(=O)N2Cc3c(NC(=O)c4ccn(C)n4)n[nH]c3C2(C)C)[C@@H](C)CN1CC1CCOCC1
InChIInChI=1S/C25H38N8O3/c1-16-13-32(17(2)12-31(16)14-18-7-10-36-11-8-18)24(35)33-15-19-21(25(33,3)4)27-28-22(19)26-23(34)20-6-9-30(5)29-20/h6,9,16-18H,7-8,10-15H2,1-5H3,(H2,26,27,28,34)/t16-,17+/m1/s1
InChIKeyLPPBURXFKAEPQJ-SJORKVTESA-N
MW498.63 g/mol
LogP2.39
Rot. Bonds4

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

N-[5-[(2S,5R)-2,5-dimethyl-4-(oxan-4-ylmethyl)piperazine-1-carbonyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-1-methylpyrazole-3-carboxamide (PubChem CID 66739309) has the molecular formula C25H38N8O3 and a molecular weight of 498.63 g/mol. Its IUPAC name is N-[5-[(2S,5R)-2,5-dimethyl-4-(oxan-4-ylmethyl)piperazine-1-carbonyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-1-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[5-[(2S,5R)-2,5-dimethyl-4-(oxan-4-ylmethyl)piperazine-1-carbonyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-1-methylpyrazole-3-carboxamide
PubChem CID66739309
Molecular FormulaC25H38N8O3
Molecular Weight498.63 g/mol
Exact Mass498.31
IUPAC NameN-[5-[(2S,5R)-2,5-dimethyl-4-(oxan-4-ylmethyl)piperazine-1-carbonyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-1-methylpyrazole-3-carboxamide
SMILESC[C@@H]1CN(C(=O)N2Cc3c(NC(=O)c4ccn(C)n4)n[nH]c3C2(C)C)[C@@H](C)CN1CC1CCOCC1
InChIInChI=1S/C25H38N8O3/c1-16-13-32(17(2)12-31(16)14-18-7-10-36-11-8-18)24(35)33-15-19-21(25(33,3)4)27-28-22(19)26-23(34)20-6-9-30(5)29-20/h6,9,16-18H,7-8,10-15H2,1-5H3,(H2,26,27,28,34)/t16-,17+/m1/s1
InChIKeyLPPBURXFKAEPQJ-SJORKVTESA-N
XLogP2.39
TPSA111.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.63
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[5-[(2S,5R)-2,5-dimethyl-4-(oxan-4-ylmethyl)piperazine-1-carbonyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-1-methylpyrazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(2S,5R)-2,5-dimethyl-4-(oxan-4-ylmethyl)piperazine-1-carbonyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-1-methylpyrazole-3-carboxamide?
The IUPAC name of N-[5-[(2S,5R)-2,5-dimethyl-4-(oxan-4-ylmethyl)piperazine-1-carbonyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-1-methylpyrazole-3-carboxamide (CID 66739309) is N-[5-[(2S,5R)-2,5-dimethyl-4-(oxan-4-ylmethyl)piperazine-1-carbonyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-1-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-[5-[(2S,5R)-2,5-dimethyl-4-(oxan-4-ylmethyl)piperazine-1-carbonyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-1-methylpyrazole-3-carboxamide?
The canonical SMILES for N-[5-[(2S,5R)-2,5-dimethyl-4-(oxan-4-ylmethyl)piperazine-1-carbonyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-1-methylpyrazole-3-carboxamide is C[C@@H]1CN(C(=O)N2Cc3c(NC(=O)c4ccn(C)n4)n[nH]c3C2(C)C)[C@@H](C)CN1CC1CCOCC1.
What is the InChIKey of N-[5-[(2S,5R)-2,5-dimethyl-4-(oxan-4-ylmethyl)piperazine-1-carbonyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-1-methylpyrazole-3-carboxamide?
The InChIKey is LPPBURXFKAEPQJ-SJORKVTESA-N. The full InChI is InChI=1S/C25H38N8O3/c1-16-13-32(17(2)12-31(16)14-18-7-10-36-11-8-18)24(35)33-15-19-21(25(33,3)4)27-28-22(19)26-23(34)20-6-9-30(5)29-20/h6,9,16-18H,7-8,10-15H2,1-5H3,(H2,26,27,28,34)/t16-,17+/m1/s1.
What are the key properties of N-[5-[(2S,5R)-2,5-dimethyl-4-(oxan-4-ylmethyl)piperazine-1-carbonyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-1-methylpyrazole-3-carboxamide?
N-[5-[(2S,5R)-2,5-dimethyl-4-(oxan-4-ylmethyl)piperazine-1-carbonyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-1-methylpyrazole-3-carboxamide has a molecular weight of 498.63 g/mol, XLogP of 2.39, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(2S,5R)-2,5-dimethyl-4-(oxan-4-ylmethyl)piperazine-1-carbonyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-1-methylpyrazole-3-carboxamide is sourced from PubChem (CID 66739309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).