[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-(3-chloro-4-methylphenyl)-5-cyclopropylpyrazol-4-yl]methanone

C20H23ClN4O — CID 120656709

IUPAC[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-(3-chloro-4-methylphenyl)-5-cyclopropylpyrazol-4-yl]methanone
SMILESCc1ccc(-n2ncc(C(=O)N3C[C@H]4CNC[C@H]4C3)c2C2CC2)cc1Cl
InChIInChI=1S/C20H23ClN4O/c1-12-2-5-16(6-18(12)21)25-19(13-3-4-13)17(9-23-25)20(26)24-10-14-7-22-8-15(14)11-24/h2,5-6,9,13-15,22H,3-4,7-8,10-11H2,1H3/t14-,15+
InChIKeySKXKRWBKXAREBU-GASCZTMLSA-N
MW370.88 g/mol
LogP3.00
Rot. Bonds3

About [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-(3-chloro-4-methylphenyl)-5-cyclopropylpyrazol-4-yl]methanone

[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-(3-chloro-4-methylphenyl)-5-cyclopropylpyrazol-4-yl]methanone (PubChem CID 120656709) has the molecular formula C20H23ClN4O and a molecular weight of 370.88 g/mol. Its IUPAC name is [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-(3-chloro-4-methylphenyl)-5-cyclopropylpyrazol-4-yl]methanone.

Molecular Properties

Compound Name[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-(3-chloro-4-methylphenyl)-5-cyclopropylpyrazol-4-yl]methanone
PubChem CID120656709
Molecular FormulaC20H23ClN4O
Molecular Weight370.88 g/mol
Exact Mass370.16
IUPAC Name[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-(3-chloro-4-methylphenyl)-5-cyclopropylpyrazol-4-yl]methanone
SMILESCc1ccc(-n2ncc(C(=O)N3C[C@H]4CNC[C@H]4C3)c2C2CC2)cc1Cl
InChIInChI=1S/C20H23ClN4O/c1-12-2-5-16(6-18(12)21)25-19(13-3-4-13)17(9-23-25)20(26)24-10-14-7-22-8-15(14)11-24/h2,5-6,9,13-15,22H,3-4,7-8,10-11H2,1H3/t14-,15+
InChIKeySKXKRWBKXAREBU-GASCZTMLSA-N
XLogP3.00
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.88
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-(3-chloro-4-methylphenyl)-5-cyclopropylpyrazol-4-yl]methanone with MolForge

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Launch Full Analysis

Related Compounds

[1-(3-chloro-4-methylphenyl)-5-cyclopropylpyrazol-4-yl]-piperazin-1-ylmethanone
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CID 120952735
[(3R)-3-aminopyrrolidin-1-yl]-[1-(3-chloro-4-methylphenyl)-5-cyclopropylpyrazol-4-yl]methanone
CID 119412250
(3R)-1-[1-(3-chloro-4-methylphenyl)-5-cyclopropylpyrazole-4-carbonyl]pyrrolidine-3-carboxylic acid
CID 124698115
1-[4-[1-(3-chloro-4-methylphenyl)-5-cyclopropylpyrazole-4-carbonyl]piperazin-1-yl]-2-pyrrolidin-1-ylethane-1,2-dione
CID 55802149
2-[4-[1-(3-chloro-4-methylphenyl)-5-cyclopropylpyrazole-4-carbonyl]piperazin-1-yl]-N,N-diethylacetamide
CID 38425533
1-(3-chloro-4-methylphenyl)-5-cyclopropyl-N-[2-(methylamino)ethyl]pyrazole-4-carboxamide
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[1-(3-chloro-4-methylphenyl)-5-cyclopropylpyrazol-4-yl]-[4-(3-hydroxypropoxy)piperidin-1-yl]methanone
CID 71853509
2-[[1-(3-chloro-4-methylphenyl)-5-cyclopropylpyrazole-4-carbonyl]-methylamino]acetic acid
CID 119172518
1-(3-chloro-4-methylphenyl)-5-cyclopropyl-N-(pyrrolidin-2-ylmethyl)pyrazole-4-carboxamide
CID 119513306
5-cyclopropyl-1-(3,4-dichlorophenyl)pyrazole-4-carboxylic acid
CID 28606372
1-(3-chloro-4-methylphenyl)-N-(3,4-dimethylphenyl)-5-piperidin-4-ylpyrazole-4-carboxamide
CID 20867343

Frequently Asked Questions

What is the IUPAC name of [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-(3-chloro-4-methylphenyl)-5-cyclopropylpyrazol-4-yl]methanone?
The IUPAC name of [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-(3-chloro-4-methylphenyl)-5-cyclopropylpyrazol-4-yl]methanone (CID 120656709) is [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-(3-chloro-4-methylphenyl)-5-cyclopropylpyrazol-4-yl]methanone.
What is the SMILES notation for [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-(3-chloro-4-methylphenyl)-5-cyclopropylpyrazol-4-yl]methanone?
The canonical SMILES for [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-(3-chloro-4-methylphenyl)-5-cyclopropylpyrazol-4-yl]methanone is Cc1ccc(-n2ncc(C(=O)N3C[C@H]4CNC[C@H]4C3)c2C2CC2)cc1Cl.
What is the InChIKey of [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-(3-chloro-4-methylphenyl)-5-cyclopropylpyrazol-4-yl]methanone?
The InChIKey is SKXKRWBKXAREBU-GASCZTMLSA-N. The full InChI is InChI=1S/C20H23ClN4O/c1-12-2-5-16(6-18(12)21)25-19(13-3-4-13)17(9-23-25)20(26)24-10-14-7-22-8-15(14)11-24/h2,5-6,9,13-15,22H,3-4,7-8,10-11H2,1H3/t14-,15+.
What are the key properties of [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-(3-chloro-4-methylphenyl)-5-cyclopropylpyrazol-4-yl]methanone?
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-(3-chloro-4-methylphenyl)-5-cyclopropylpyrazol-4-yl]methanone has a molecular weight of 370.88 g/mol, XLogP of 3.00, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-(3-chloro-4-methylphenyl)-5-cyclopropylpyrazol-4-yl]methanone is sourced from PubChem (CID 120656709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).