2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl-[2-(dimethylamino)ethyl]amino]acetic acid

C13H23ClN4O2 — CID 107426084

IUPAC2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl-[2-(dimethylamino)ethyl]amino]acetic acid
SMILESCCc1nn(C)c(CN(CCN(C)C)CC(=O)O)c1Cl
InChIInChI=1S/C13H23ClN4O2/c1-5-10-13(14)11(17(4)15-10)8-18(9-12(19)20)7-6-16(2)3/h5-9H2,1-4H3,(H,19,20)
InChIKeyGVFFKLRTJCTWKE-UHFFFAOYSA-N
MW302.81 g/mol
LogP1.08
Rot. Bonds8

About 2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl-[2-(dimethylamino)ethyl]amino]acetic acid

2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl-[2-(dimethylamino)ethyl]amino]acetic acid (PubChem CID 107426084) has the molecular formula C13H23ClN4O2 and a molecular weight of 302.81 g/mol. Its IUPAC name is 2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl-[2-(dimethylamino)ethyl]amino]acetic acid.

Molecular Properties

Compound Name2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl-[2-(dimethylamino)ethyl]amino]acetic acid
PubChem CID107426084
Molecular FormulaC13H23ClN4O2
Molecular Weight302.81 g/mol
Exact Mass302.15
IUPAC Name2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl-[2-(dimethylamino)ethyl]amino]acetic acid
SMILESCCc1nn(C)c(CN(CCN(C)C)CC(=O)O)c1Cl
InChIInChI=1S/C13H23ClN4O2/c1-5-10-13(14)11(17(4)15-10)8-18(9-12(19)20)7-6-16(2)3/h5-9H2,1-4H3,(H,19,20)
InChIKeyGVFFKLRTJCTWKE-UHFFFAOYSA-N
XLogP1.08
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.81
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl-[2-(dimethylamino)ethyl]amino]acetic acid?
The IUPAC name of 2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl-[2-(dimethylamino)ethyl]amino]acetic acid (CID 107426084) is 2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl-[2-(dimethylamino)ethyl]amino]acetic acid.
What is the SMILES notation for 2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl-[2-(dimethylamino)ethyl]amino]acetic acid?
The canonical SMILES for 2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl-[2-(dimethylamino)ethyl]amino]acetic acid is CCc1nn(C)c(CN(CCN(C)C)CC(=O)O)c1Cl.
What is the InChIKey of 2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl-[2-(dimethylamino)ethyl]amino]acetic acid?
The InChIKey is GVFFKLRTJCTWKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23ClN4O2/c1-5-10-13(14)11(17(4)15-10)8-18(9-12(19)20)7-6-16(2)3/h5-9H2,1-4H3,(H,19,20).
What are the key properties of 2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl-[2-(dimethylamino)ethyl]amino]acetic acid?
2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl-[2-(dimethylamino)ethyl]amino]acetic acid has a molecular weight of 302.81 g/mol, XLogP of 1.08, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl-[2-(dimethylamino)ethyl]amino]acetic acid is sourced from PubChem (CID 107426084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).