[2-[2-(4-chloropyrazol-1-yl)ethyl]-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[2-(methylamino)-3-pyridinyl]methanone

C19H25ClN6O2 — CID 137339549

IUPAC[2-[2-(4-chloropyrazol-1-yl)ethyl]-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[2-(methylamino)-3-pyridinyl]methanone
SMILESCNc1ncccc1C(=O)N1CC2CN(CCn3cc(Cl)cn3)CC2(CO)C1
InChIInChI=1S/C19H25ClN6O2/c1-21-17-16(3-2-4-22-17)18(28)25-9-14-8-24(11-19(14,12-25)13-27)5-6-26-10-15(20)7-23-26/h2-4,7,10,14,27H,5-6,8-9,11-13H2,1H3,(H,21,22)
InChIKeyVQIHXXLVMYGCRE-UHFFFAOYSA-N
MW404.90 g/mol
LogP1.04
Rot. Bonds6

About [2-[2-(4-chloropyrazol-1-yl)ethyl]-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[2-(methylamino)-3-pyridinyl]methanone

[2-[2-(4-chloropyrazol-1-yl)ethyl]-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[2-(methylamino)-3-pyridinyl]methanone (PubChem CID 137339549) has the molecular formula C19H25ClN6O2 and a molecular weight of 404.90 g/mol. Its IUPAC name is [2-[2-(4-chloropyrazol-1-yl)ethyl]-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[2-(methylamino)-3-pyridinyl]methanone.

Molecular Properties

Compound Name[2-[2-(4-chloropyrazol-1-yl)ethyl]-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[2-(methylamino)-3-pyridinyl]methanone
PubChem CID137339549
Molecular FormulaC19H25ClN6O2
Molecular Weight404.90 g/mol
Exact Mass404.17
IUPAC Name[2-[2-(4-chloropyrazol-1-yl)ethyl]-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[2-(methylamino)-3-pyridinyl]methanone
SMILESCNc1ncccc1C(=O)N1CC2CN(CCn3cc(Cl)cn3)CC2(CO)C1
InChIInChI=1S/C19H25ClN6O2/c1-21-17-16(3-2-4-22-17)18(28)25-9-14-8-24(11-19(14,12-25)13-27)5-6-26-10-15(20)7-23-26/h2-4,7,10,14,27H,5-6,8-9,11-13H2,1H3,(H,21,22)
InChIKeyVQIHXXLVMYGCRE-UHFFFAOYSA-N
XLogP1.04
TPSA86.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.90
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [2-[2-(4-chloropyrazol-1-yl)ethyl]-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[2-(methylamino)-3-pyridinyl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-[2-(4-chloropyrazol-1-yl)ethyl]-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[2-(methylamino)-3-pyridinyl]methanone?
The IUPAC name of [2-[2-(4-chloropyrazol-1-yl)ethyl]-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[2-(methylamino)-3-pyridinyl]methanone (CID 137339549) is [2-[2-(4-chloropyrazol-1-yl)ethyl]-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[2-(methylamino)-3-pyridinyl]methanone.
What is the SMILES notation for [2-[2-(4-chloropyrazol-1-yl)ethyl]-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[2-(methylamino)-3-pyridinyl]methanone?
The canonical SMILES for [2-[2-(4-chloropyrazol-1-yl)ethyl]-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[2-(methylamino)-3-pyridinyl]methanone is CNc1ncccc1C(=O)N1CC2CN(CCn3cc(Cl)cn3)CC2(CO)C1.
What is the InChIKey of [2-[2-(4-chloropyrazol-1-yl)ethyl]-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[2-(methylamino)-3-pyridinyl]methanone?
The InChIKey is VQIHXXLVMYGCRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25ClN6O2/c1-21-17-16(3-2-4-22-17)18(28)25-9-14-8-24(11-19(14,12-25)13-27)5-6-26-10-15(20)7-23-26/h2-4,7,10,14,27H,5-6,8-9,11-13H2,1H3,(H,21,22).
What are the key properties of [2-[2-(4-chloropyrazol-1-yl)ethyl]-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[2-(methylamino)-3-pyridinyl]methanone?
[2-[2-(4-chloropyrazol-1-yl)ethyl]-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[2-(methylamino)-3-pyridinyl]methanone has a molecular weight of 404.90 g/mol, XLogP of 1.04, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(4-chloropyrazol-1-yl)ethyl]-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[2-(methylamino)-3-pyridinyl]methanone is sourced from PubChem (CID 137339549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).