N-[4-(4-amino-4-oxobutan-2-yl)phenyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole-3-carboxamide

C17H20N4O2 — CID 136567344

IUPACN-[4-(4-amino-4-oxobutan-2-yl)phenyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole-3-carboxamide
SMILESCC(CC(N)=O)c1ccc(NC(=O)c2cnn3c2CCC3)cc1
InChIInChI=1S/C17H20N4O2/c1-11(9-16(18)22)12-4-6-13(7-5-12)20-17(23)14-10-19-21-8-2-3-15(14)21/h4-7,10-11H,2-3,8-9H2,1H3,(H2,18,22)(H,20,23)
InChIKeyRGDRANXWFNOQCH-UHFFFAOYSA-N
MW312.37 g/mol
LogP2.06
Rot. Bonds5

About N-[4-(4-amino-4-oxobutan-2-yl)phenyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole-3-carboxamide

N-[4-(4-amino-4-oxobutan-2-yl)phenyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole-3-carboxamide (PubChem CID 136567344) has the molecular formula C17H20N4O2 and a molecular weight of 312.37 g/mol. Its IUPAC name is N-[4-(4-amino-4-oxobutan-2-yl)phenyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[4-(4-amino-4-oxobutan-2-yl)phenyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole-3-carboxamide
PubChem CID136567344
Molecular FormulaC17H20N4O2
Molecular Weight312.37 g/mol
Exact Mass312.16
IUPAC NameN-[4-(4-amino-4-oxobutan-2-yl)phenyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole-3-carboxamide
SMILESCC(CC(N)=O)c1ccc(NC(=O)c2cnn3c2CCC3)cc1
InChIInChI=1S/C17H20N4O2/c1-11(9-16(18)22)12-4-6-13(7-5-12)20-17(23)14-10-19-21-8-2-3-15(14)21/h4-7,10-11H,2-3,8-9H2,1H3,(H2,18,22)(H,20,23)
InChIKeyRGDRANXWFNOQCH-UHFFFAOYSA-N
XLogP2.06
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-amino-4-oxobutan-2-yl)phenyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole-3-carboxamide?
The IUPAC name of N-[4-(4-amino-4-oxobutan-2-yl)phenyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole-3-carboxamide (CID 136567344) is N-[4-(4-amino-4-oxobutan-2-yl)phenyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole-3-carboxamide.
What is the SMILES notation for N-[4-(4-amino-4-oxobutan-2-yl)phenyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole-3-carboxamide?
The canonical SMILES for N-[4-(4-amino-4-oxobutan-2-yl)phenyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole-3-carboxamide is CC(CC(N)=O)c1ccc(NC(=O)c2cnn3c2CCC3)cc1.
What is the InChIKey of N-[4-(4-amino-4-oxobutan-2-yl)phenyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole-3-carboxamide?
The InChIKey is RGDRANXWFNOQCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O2/c1-11(9-16(18)22)12-4-6-13(7-5-12)20-17(23)14-10-19-21-8-2-3-15(14)21/h4-7,10-11H,2-3,8-9H2,1H3,(H2,18,22)(H,20,23).
What are the key properties of N-[4-(4-amino-4-oxobutan-2-yl)phenyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole-3-carboxamide?
N-[4-(4-amino-4-oxobutan-2-yl)phenyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole-3-carboxamide has a molecular weight of 312.37 g/mol, XLogP of 2.06, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-amino-4-oxobutan-2-yl)phenyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole-3-carboxamide is sourced from PubChem (CID 136567344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).