[(1R,2R)-2-methylcyclopropyl]-[4-[5-(3-methylthiophene-2-carbonyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]piperidin-1-yl]methanone

C21H26N4O2S — CID 138046517

IUPAC[(1R,2R)-2-methylcyclopropyl]-[4-[5-(3-methylthiophene-2-carbonyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]piperidin-1-yl]methanone
SMILESCc1ccsc1C(=O)N1Cc2cnn(C3CCN(C(=O)[C@@H]4C[C@H]4C)CC3)c2C1
InChIInChI=1S/C21H26N4O2S/c1-13-5-8-28-19(13)21(27)24-11-15-10-22-25(18(15)12-24)16-3-6-23(7-4-16)20(26)17-9-14(17)2/h5,8,10,14,16-17H,3-4,6-7,9,11-12H2,1-2H3/t14-,17-/m1/s1
InChIKeyRNSKLYSZZIMYPW-RHSMWYFYSA-N
MW398.53 g/mol
LogP3.23
Rot. Bonds3

About [(1R,2R)-2-methylcyclopropyl]-[4-[5-(3-methylthiophene-2-carbonyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]piperidin-1-yl]methanone

[(1R,2R)-2-methylcyclopropyl]-[4-[5-(3-methylthiophene-2-carbonyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]piperidin-1-yl]methanone (PubChem CID 138046517) has the molecular formula C21H26N4O2S and a molecular weight of 398.53 g/mol. Its IUPAC name is [(1R,2R)-2-methylcyclopropyl]-[4-[5-(3-methylthiophene-2-carbonyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[(1R,2R)-2-methylcyclopropyl]-[4-[5-(3-methylthiophene-2-carbonyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]piperidin-1-yl]methanone
PubChem CID138046517
Molecular FormulaC21H26N4O2S
Molecular Weight398.53 g/mol
Exact Mass398.18
IUPAC Name[(1R,2R)-2-methylcyclopropyl]-[4-[5-(3-methylthiophene-2-carbonyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]piperidin-1-yl]methanone
SMILESCc1ccsc1C(=O)N1Cc2cnn(C3CCN(C(=O)[C@@H]4C[C@H]4C)CC3)c2C1
InChIInChI=1S/C21H26N4O2S/c1-13-5-8-28-19(13)21(27)24-11-15-10-22-25(18(15)12-24)16-3-6-23(7-4-16)20(26)17-9-14(17)2/h5,8,10,14,16-17H,3-4,6-7,9,11-12H2,1-2H3/t14-,17-/m1/s1
InChIKeyRNSKLYSZZIMYPW-RHSMWYFYSA-N
XLogP3.23
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(1R,2R)-2-methylcyclopropyl]-[4-[5-(3-methylthiophene-2-carbonyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]piperidin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R)-2-methylcyclopropyl]-[4-[5-(3-methylthiophene-2-carbonyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]piperidin-1-yl]methanone?
The IUPAC name of [(1R,2R)-2-methylcyclopropyl]-[4-[5-(3-methylthiophene-2-carbonyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]piperidin-1-yl]methanone (CID 138046517) is [(1R,2R)-2-methylcyclopropyl]-[4-[5-(3-methylthiophene-2-carbonyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]piperidin-1-yl]methanone.
What is the SMILES notation for [(1R,2R)-2-methylcyclopropyl]-[4-[5-(3-methylthiophene-2-carbonyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]piperidin-1-yl]methanone?
The canonical SMILES for [(1R,2R)-2-methylcyclopropyl]-[4-[5-(3-methylthiophene-2-carbonyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]piperidin-1-yl]methanone is Cc1ccsc1C(=O)N1Cc2cnn(C3CCN(C(=O)[C@@H]4C[C@H]4C)CC3)c2C1.
What is the InChIKey of [(1R,2R)-2-methylcyclopropyl]-[4-[5-(3-methylthiophene-2-carbonyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]piperidin-1-yl]methanone?
The InChIKey is RNSKLYSZZIMYPW-RHSMWYFYSA-N. The full InChI is InChI=1S/C21H26N4O2S/c1-13-5-8-28-19(13)21(27)24-11-15-10-22-25(18(15)12-24)16-3-6-23(7-4-16)20(26)17-9-14(17)2/h5,8,10,14,16-17H,3-4,6-7,9,11-12H2,1-2H3/t14-,17-/m1/s1.
What are the key properties of [(1R,2R)-2-methylcyclopropyl]-[4-[5-(3-methylthiophene-2-carbonyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]piperidin-1-yl]methanone?
[(1R,2R)-2-methylcyclopropyl]-[4-[5-(3-methylthiophene-2-carbonyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]piperidin-1-yl]methanone has a molecular weight of 398.53 g/mol, XLogP of 3.23, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R)-2-methylcyclopropyl]-[4-[5-(3-methylthiophene-2-carbonyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 138046517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).