N-methyl-N-[1-[2-[(2-methylphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-4-yl]acetamide

C21H27N5O2 — CID 135375599

IUPACN-methyl-N-[1-[2-[(2-methylphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-4-yl]acetamide
SMILESCC(=O)N(C)c1cnn(C(=O)N2CC3CN(Cc4ccccc4C)CC3C2)c1
InChIInChI=1S/C21H27N5O2/c1-15-6-4-5-7-17(15)9-24-10-18-12-25(13-19(18)11-24)21(28)26-14-20(8-22-26)23(3)16(2)27/h4-8,14,18-19H,9-13H2,1-3H3
InChIKeyDXVMMOSDGAGEAH-UHFFFAOYSA-N
MW381.48 g/mol
LogP2.21
Rot. Bonds3

About N-methyl-N-[1-[2-[(2-methylphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-4-yl]acetamide

N-methyl-N-[1-[2-[(2-methylphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-4-yl]acetamide (PubChem CID 135375599) has the molecular formula C21H27N5O2 and a molecular weight of 381.48 g/mol. Its IUPAC name is N-methyl-N-[1-[2-[(2-methylphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-4-yl]acetamide.

Molecular Properties

Compound NameN-methyl-N-[1-[2-[(2-methylphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-4-yl]acetamide
PubChem CID135375599
Molecular FormulaC21H27N5O2
Molecular Weight381.48 g/mol
Exact Mass381.22
IUPAC NameN-methyl-N-[1-[2-[(2-methylphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-4-yl]acetamide
SMILESCC(=O)N(C)c1cnn(C(=O)N2CC3CN(Cc4ccccc4C)CC3C2)c1
InChIInChI=1S/C21H27N5O2/c1-15-6-4-5-7-17(15)9-24-10-18-12-25(13-19(18)11-24)21(28)26-14-20(8-22-26)23(3)16(2)27/h4-8,14,18-19H,9-13H2,1-3H3
InChIKeyDXVMMOSDGAGEAH-UHFFFAOYSA-N
XLogP2.21
TPSA61.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[1-[2-[(2-methylphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-4-yl]acetamide?
The IUPAC name of N-methyl-N-[1-[2-[(2-methylphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-4-yl]acetamide (CID 135375599) is N-methyl-N-[1-[2-[(2-methylphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-4-yl]acetamide.
What is the SMILES notation for N-methyl-N-[1-[2-[(2-methylphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-4-yl]acetamide?
The canonical SMILES for N-methyl-N-[1-[2-[(2-methylphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-4-yl]acetamide is CC(=O)N(C)c1cnn(C(=O)N2CC3CN(Cc4ccccc4C)CC3C2)c1.
What is the InChIKey of N-methyl-N-[1-[2-[(2-methylphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-4-yl]acetamide?
The InChIKey is DXVMMOSDGAGEAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O2/c1-15-6-4-5-7-17(15)9-24-10-18-12-25(13-19(18)11-24)21(28)26-14-20(8-22-26)23(3)16(2)27/h4-8,14,18-19H,9-13H2,1-3H3.
What are the key properties of N-methyl-N-[1-[2-[(2-methylphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-4-yl]acetamide?
N-methyl-N-[1-[2-[(2-methylphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-4-yl]acetamide has a molecular weight of 381.48 g/mol, XLogP of 2.21, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[1-[2-[(2-methylphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-4-yl]acetamide is sourced from PubChem (CID 135375599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).