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

C21H26ClN5O2 — CID 135375748

IUPACN-[1-[2-[(3-chloro-2-methylphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-4-yl]-N-methylacetamide
SMILESCC(=O)N(C)c1cnn(C(=O)N2CC3CN(Cc4cccc(Cl)c4C)CC3C2)c1
InChIInChI=1S/C21H26ClN5O2/c1-14-16(5-4-6-20(14)22)8-25-9-17-11-26(12-18(17)10-25)21(29)27-13-19(7-23-27)24(3)15(2)28/h4-7,13,17-18H,8-12H2,1-3H3
InChIKeyVCWJZOIDFPNBQN-UHFFFAOYSA-N
MW415.93 g/mol
LogP2.86
Rot. Bonds3

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

N-[1-[2-[(3-chloro-2-methylphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-4-yl]-N-methylacetamide (PubChem CID 135375748) has the molecular formula C21H26ClN5O2 and a molecular weight of 415.93 g/mol. Its IUPAC name is N-[1-[2-[(3-chloro-2-methylphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-4-yl]-N-methylacetamide.

Molecular Properties

Compound NameN-[1-[2-[(3-chloro-2-methylphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-4-yl]-N-methylacetamide
PubChem CID135375748
Molecular FormulaC21H26ClN5O2
Molecular Weight415.93 g/mol
Exact Mass415.18
IUPAC NameN-[1-[2-[(3-chloro-2-methylphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-4-yl]-N-methylacetamide
SMILESCC(=O)N(C)c1cnn(C(=O)N2CC3CN(Cc4cccc(Cl)c4C)CC3C2)c1
InChIInChI=1S/C21H26ClN5O2/c1-14-16(5-4-6-20(14)22)8-25-9-17-11-26(12-18(17)10-25)21(29)27-13-19(7-23-27)24(3)15(2)28/h4-7,13,17-18H,8-12H2,1-3H3
InChIKeyVCWJZOIDFPNBQN-UHFFFAOYSA-N
XLogP2.86
TPSA61.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.93
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze N-[1-[2-[(3-chloro-2-methylphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-4-yl]-N-methylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-[2-[(3-chloro-2-methylphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-4-yl]-N-methylacetamide?
The IUPAC name of N-[1-[2-[(3-chloro-2-methylphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-4-yl]-N-methylacetamide (CID 135375748) is N-[1-[2-[(3-chloro-2-methylphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-4-yl]-N-methylacetamide.
What is the SMILES notation for N-[1-[2-[(3-chloro-2-methylphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-4-yl]-N-methylacetamide?
The canonical SMILES for N-[1-[2-[(3-chloro-2-methylphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-4-yl]-N-methylacetamide is CC(=O)N(C)c1cnn(C(=O)N2CC3CN(Cc4cccc(Cl)c4C)CC3C2)c1.
What is the InChIKey of N-[1-[2-[(3-chloro-2-methylphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-4-yl]-N-methylacetamide?
The InChIKey is VCWJZOIDFPNBQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN5O2/c1-14-16(5-4-6-20(14)22)8-25-9-17-11-26(12-18(17)10-25)21(29)27-13-19(7-23-27)24(3)15(2)28/h4-7,13,17-18H,8-12H2,1-3H3.
What are the key properties of N-[1-[2-[(3-chloro-2-methylphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-4-yl]-N-methylacetamide?
N-[1-[2-[(3-chloro-2-methylphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-4-yl]-N-methylacetamide has a molecular weight of 415.93 g/mol, XLogP of 2.86, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-[(3-chloro-2-methylphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-4-yl]-N-methylacetamide is sourced from PubChem (CID 135375748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).