2-[[(5R)-3-(4-cyano-2-methylphenyl)-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-5-yl]oxy]-N,N-dimethylacetamide

C18H20N4O2 — CID 131982527

IUPAC2-[[(5R)-3-(4-cyano-2-methylphenyl)-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-5-yl]oxy]-N,N-dimethylacetamide
SMILESCc1cc(C#N)ccc1-c1cnn2c1C[C@@H](OCC(=O)N(C)C)C2
InChIInChI=1S/C18H20N4O2/c1-12-6-13(8-19)4-5-15(12)16-9-20-22-10-14(7-17(16)22)24-11-18(23)21(2)3/h4-6,9,14H,7,10-11H2,1-3H3/t14-/m1/s1
InChIKeyMUYRFXNDAYTJAE-CQSZACIVSA-N
MW324.38 g/mol
LogP1.76
Rot. Bonds4

About 2-[[(5R)-3-(4-cyano-2-methylphenyl)-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-5-yl]oxy]-N,N-dimethylacetamide

2-[[(5R)-3-(4-cyano-2-methylphenyl)-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-5-yl]oxy]-N,N-dimethylacetamide (PubChem CID 131982527) has the molecular formula C18H20N4O2 and a molecular weight of 324.38 g/mol. Its IUPAC name is 2-[[(5R)-3-(4-cyano-2-methylphenyl)-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-5-yl]oxy]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[(5R)-3-(4-cyano-2-methylphenyl)-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-5-yl]oxy]-N,N-dimethylacetamide
PubChem CID131982527
Molecular FormulaC18H20N4O2
Molecular Weight324.38 g/mol
Exact Mass324.16
IUPAC Name2-[[(5R)-3-(4-cyano-2-methylphenyl)-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-5-yl]oxy]-N,N-dimethylacetamide
SMILESCc1cc(C#N)ccc1-c1cnn2c1C[C@@H](OCC(=O)N(C)C)C2
InChIInChI=1S/C18H20N4O2/c1-12-6-13(8-19)4-5-15(12)16-9-20-22-10-14(7-17(16)22)24-11-18(23)21(2)3/h4-6,9,14H,7,10-11H2,1-3H3/t14-/m1/s1
InChIKeyMUYRFXNDAYTJAE-CQSZACIVSA-N
XLogP1.76
TPSA71.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[(5R)-3-(4-cyano-2-methylphenyl)-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-5-yl]oxy]-N,N-dimethylacetamide?
The IUPAC name of 2-[[(5R)-3-(4-cyano-2-methylphenyl)-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-5-yl]oxy]-N,N-dimethylacetamide (CID 131982527) is 2-[[(5R)-3-(4-cyano-2-methylphenyl)-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-5-yl]oxy]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[(5R)-3-(4-cyano-2-methylphenyl)-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-5-yl]oxy]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[(5R)-3-(4-cyano-2-methylphenyl)-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-5-yl]oxy]-N,N-dimethylacetamide is Cc1cc(C#N)ccc1-c1cnn2c1C[C@@H](OCC(=O)N(C)C)C2.
What is the InChIKey of 2-[[(5R)-3-(4-cyano-2-methylphenyl)-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-5-yl]oxy]-N,N-dimethylacetamide?
The InChIKey is MUYRFXNDAYTJAE-CQSZACIVSA-N. The full InChI is InChI=1S/C18H20N4O2/c1-12-6-13(8-19)4-5-15(12)16-9-20-22-10-14(7-17(16)22)24-11-18(23)21(2)3/h4-6,9,14H,7,10-11H2,1-3H3/t14-/m1/s1.
What are the key properties of 2-[[(5R)-3-(4-cyano-2-methylphenyl)-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-5-yl]oxy]-N,N-dimethylacetamide?
2-[[(5R)-3-(4-cyano-2-methylphenyl)-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-5-yl]oxy]-N,N-dimethylacetamide has a molecular weight of 324.38 g/mol, XLogP of 1.76, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(5R)-3-(4-cyano-2-methylphenyl)-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-5-yl]oxy]-N,N-dimethylacetamide is sourced from PubChem (CID 131982527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).