5-cyclopropyl-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]-1H-pyrazole-3-carboxamide

C27H40N8O3 — CID 66738902

IUPAC5-cyclopropyl-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]-1H-pyrazole-3-carboxamide
SMILESC[C@@H]1CN(C(=O)N2Cc3c(NC(=O)c4cc(C5CC5)[nH]n4)n[nH]c3C2(C)C)[C@@H](C)CN1CC1CCOCC1
InChIInChI=1S/C27H40N8O3/c1-16-13-34(17(2)12-33(16)14-18-7-9-38-10-8-18)26(37)35-15-20-23(27(35,3)4)31-32-24(20)28-25(36)22-11-21(29-30-22)19-5-6-19/h11,16-19H,5-10,12-15H2,1-4H3,(H,29,30)(H2,28,31,32,36)/t16-,17+/m1/s1
InChIKeySHCJALQXTGLGKY-SJORKVTESA-N
MW524.67 g/mol
LogP3.25
Rot. Bonds5

About 5-cyclopropyl-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]-1H-pyrazole-3-carboxamide

5-cyclopropyl-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]-1H-pyrazole-3-carboxamide (PubChem CID 66738902) has the molecular formula C27H40N8O3 and a molecular weight of 524.67 g/mol. Its IUPAC name is 5-cyclopropyl-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]-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound Name5-cyclopropyl-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]-1H-pyrazole-3-carboxamide
PubChem CID66738902
Molecular FormulaC27H40N8O3
Molecular Weight524.67 g/mol
Exact Mass524.32
IUPAC Name5-cyclopropyl-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]-1H-pyrazole-3-carboxamide
SMILESC[C@@H]1CN(C(=O)N2Cc3c(NC(=O)c4cc(C5CC5)[nH]n4)n[nH]c3C2(C)C)[C@@H](C)CN1CC1CCOCC1
InChIInChI=1S/C27H40N8O3/c1-16-13-34(17(2)12-33(16)14-18-7-9-38-10-8-18)26(37)35-15-20-23(27(35,3)4)31-32-24(20)28-25(36)22-11-21(29-30-22)19-5-6-19/h11,16-19H,5-10,12-15H2,1-4H3,(H,29,30)(H2,28,31,32,36)/t16-,17+/m1/s1
InChIKeySHCJALQXTGLGKY-SJORKVTESA-N
XLogP3.25
TPSA122.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.67
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-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]-1H-pyrazole-3-carboxamide?
The IUPAC name of 5-cyclopropyl-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]-1H-pyrazole-3-carboxamide (CID 66738902) is 5-cyclopropyl-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]-1H-pyrazole-3-carboxamide.
What is the SMILES notation for 5-cyclopropyl-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]-1H-pyrazole-3-carboxamide?
The canonical SMILES for 5-cyclopropyl-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]-1H-pyrazole-3-carboxamide is C[C@@H]1CN(C(=O)N2Cc3c(NC(=O)c4cc(C5CC5)[nH]n4)n[nH]c3C2(C)C)[C@@H](C)CN1CC1CCOCC1.
What is the InChIKey of 5-cyclopropyl-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]-1H-pyrazole-3-carboxamide?
The InChIKey is SHCJALQXTGLGKY-SJORKVTESA-N. The full InChI is InChI=1S/C27H40N8O3/c1-16-13-34(17(2)12-33(16)14-18-7-9-38-10-8-18)26(37)35-15-20-23(27(35,3)4)31-32-24(20)28-25(36)22-11-21(29-30-22)19-5-6-19/h11,16-19H,5-10,12-15H2,1-4H3,(H,29,30)(H2,28,31,32,36)/t16-,17+/m1/s1.
What are the key properties of 5-cyclopropyl-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]-1H-pyrazole-3-carboxamide?
5-cyclopropyl-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]-1H-pyrazole-3-carboxamide has a molecular weight of 524.67 g/mol, XLogP of 3.25, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-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]-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 66738902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).