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

C23H29ClN6O2 — CID 142483080

IUPACN-[1-[2-[(3-chloro-5-pyrrolidin-1-ylphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-3-yl]acetamide
SMILESCC(=O)Nc1ccn(C(=O)N2CC3CN(Cc4cc(Cl)cc(N5CCCC5)c4)CC3C2)n1
InChIInChI=1S/C23H29ClN6O2/c1-16(31)25-22-4-7-30(26-22)23(32)29-14-18-12-27(13-19(18)15-29)11-17-8-20(24)10-21(9-17)28-5-2-3-6-28/h4,7-10,18-19H,2-3,5-6,11-15H2,1H3,(H,25,26,31)
InChIKeyVJJGOVCZXJTKKC-UHFFFAOYSA-N
MW456.98 g/mol
LogP3.13
Rot. Bonds4

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

N-[1-[2-[(3-chloro-5-pyrrolidin-1-ylphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-3-yl]acetamide (PubChem CID 142483080) has the molecular formula C23H29ClN6O2 and a molecular weight of 456.98 g/mol. Its IUPAC name is N-[1-[2-[(3-chloro-5-pyrrolidin-1-ylphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-3-yl]acetamide.

Molecular Properties

Compound NameN-[1-[2-[(3-chloro-5-pyrrolidin-1-ylphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-3-yl]acetamide
PubChem CID142483080
Molecular FormulaC23H29ClN6O2
Molecular Weight456.98 g/mol
Exact Mass456.20
IUPAC NameN-[1-[2-[(3-chloro-5-pyrrolidin-1-ylphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-3-yl]acetamide
SMILESCC(=O)Nc1ccn(C(=O)N2CC3CN(Cc4cc(Cl)cc(N5CCCC5)c4)CC3C2)n1
InChIInChI=1S/C23H29ClN6O2/c1-16(31)25-22-4-7-30(26-22)23(32)29-14-18-12-27(13-19(18)15-29)11-17-8-20(24)10-21(9-17)28-5-2-3-6-28/h4,7-10,18-19H,2-3,5-6,11-15H2,1H3,(H,25,26,31)
InChIKeyVJJGOVCZXJTKKC-UHFFFAOYSA-N
XLogP3.13
TPSA73.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.98
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-[2-[(3-chloro-5-pyrrolidin-1-ylphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-3-yl]acetamide?
The IUPAC name of N-[1-[2-[(3-chloro-5-pyrrolidin-1-ylphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-3-yl]acetamide (CID 142483080) is N-[1-[2-[(3-chloro-5-pyrrolidin-1-ylphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-3-yl]acetamide.
What is the SMILES notation for N-[1-[2-[(3-chloro-5-pyrrolidin-1-ylphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-3-yl]acetamide?
The canonical SMILES for N-[1-[2-[(3-chloro-5-pyrrolidin-1-ylphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-3-yl]acetamide is CC(=O)Nc1ccn(C(=O)N2CC3CN(Cc4cc(Cl)cc(N5CCCC5)c4)CC3C2)n1.
What is the InChIKey of N-[1-[2-[(3-chloro-5-pyrrolidin-1-ylphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-3-yl]acetamide?
The InChIKey is VJJGOVCZXJTKKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN6O2/c1-16(31)25-22-4-7-30(26-22)23(32)29-14-18-12-27(13-19(18)15-29)11-17-8-20(24)10-21(9-17)28-5-2-3-6-28/h4,7-10,18-19H,2-3,5-6,11-15H2,1H3,(H,25,26,31).
What are the key properties of N-[1-[2-[(3-chloro-5-pyrrolidin-1-ylphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-3-yl]acetamide?
N-[1-[2-[(3-chloro-5-pyrrolidin-1-ylphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-3-yl]acetamide has a molecular weight of 456.98 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-[(3-chloro-5-pyrrolidin-1-ylphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-3-yl]acetamide is sourced from PubChem (CID 142483080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).