1-[1-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]pyrrol-2-yl]-N-methylethanamine

C13H19ClN4 — CID 79101753

IUPAC1-[1-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]pyrrol-2-yl]-N-methylethanamine
SMILESCNC(C)c1cccn1Cc1c(Cl)c(C)nn1C
InChIInChI=1S/C13H19ClN4/c1-9(15-3)11-6-5-7-18(11)8-12-13(14)10(2)16-17(12)4/h5-7,9,15H,8H2,1-4H3
InChIKeyYBBHROJRHZOOKG-UHFFFAOYSA-N
MW266.78 g/mol
LogP2.51
Rot. Bonds4

About 1-[1-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]pyrrol-2-yl]-N-methylethanamine

1-[1-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]pyrrol-2-yl]-N-methylethanamine (PubChem CID 79101753) has the molecular formula C13H19ClN4 and a molecular weight of 266.78 g/mol. Its IUPAC name is 1-[1-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]pyrrol-2-yl]-N-methylethanamine.

Molecular Properties

Compound Name1-[1-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]pyrrol-2-yl]-N-methylethanamine
PubChem CID79101753
Molecular FormulaC13H19ClN4
Molecular Weight266.78 g/mol
Exact Mass266.13
IUPAC Name1-[1-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]pyrrol-2-yl]-N-methylethanamine
SMILESCNC(C)c1cccn1Cc1c(Cl)c(C)nn1C
InChIInChI=1S/C13H19ClN4/c1-9(15-3)11-6-5-7-18(11)8-12-13(14)10(2)16-17(12)4/h5-7,9,15H,8H2,1-4H3
InChIKeyYBBHROJRHZOOKG-UHFFFAOYSA-N
XLogP2.51
TPSA34.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.78
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]pyrrol-2-yl]-N-methylethanamine?
The IUPAC name of 1-[1-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]pyrrol-2-yl]-N-methylethanamine (CID 79101753) is 1-[1-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]pyrrol-2-yl]-N-methylethanamine.
What is the SMILES notation for 1-[1-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]pyrrol-2-yl]-N-methylethanamine?
The canonical SMILES for 1-[1-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]pyrrol-2-yl]-N-methylethanamine is CNC(C)c1cccn1Cc1c(Cl)c(C)nn1C.
What is the InChIKey of 1-[1-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]pyrrol-2-yl]-N-methylethanamine?
The InChIKey is YBBHROJRHZOOKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN4/c1-9(15-3)11-6-5-7-18(11)8-12-13(14)10(2)16-17(12)4/h5-7,9,15H,8H2,1-4H3.
What are the key properties of 1-[1-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]pyrrol-2-yl]-N-methylethanamine?
1-[1-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]pyrrol-2-yl]-N-methylethanamine has a molecular weight of 266.78 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]pyrrol-2-yl]-N-methylethanamine is sourced from PubChem (CID 79101753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).