2-[tert-butyl-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]amino]acetic acid

C12H20ClN3O2 — CID 79268846

IUPAC2-[tert-butyl-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]amino]acetic acid
SMILESCc1nn(C)c(Cl)c1CN(CC(=O)O)C(C)(C)C
InChIInChI=1S/C12H20ClN3O2/c1-8-9(11(13)15(5)14-8)6-16(7-10(17)18)12(2,3)4/h6-7H2,1-5H3,(H,17,18)
InChIKeyGVZQWILWJKUNBN-UHFFFAOYSA-N
MW273.76 g/mol
LogP2.07
Rot. Bonds4

About 2-[tert-butyl-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]amino]acetic acid

2-[tert-butyl-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]amino]acetic acid (PubChem CID 79268846) has the molecular formula C12H20ClN3O2 and a molecular weight of 273.76 g/mol. Its IUPAC name is 2-[tert-butyl-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]amino]acetic acid.

Molecular Properties

Compound Name2-[tert-butyl-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]amino]acetic acid
PubChem CID79268846
Molecular FormulaC12H20ClN3O2
Molecular Weight273.76 g/mol
Exact Mass273.12
IUPAC Name2-[tert-butyl-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]amino]acetic acid
SMILESCc1nn(C)c(Cl)c1CN(CC(=O)O)C(C)(C)C
InChIInChI=1S/C12H20ClN3O2/c1-8-9(11(13)15(5)14-8)6-16(7-10(17)18)12(2,3)4/h6-7H2,1-5H3,(H,17,18)
InChIKeyGVZQWILWJKUNBN-UHFFFAOYSA-N
XLogP2.07
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.76
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[tert-butyl-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]amino]acetic acid?
The IUPAC name of 2-[tert-butyl-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]amino]acetic acid (CID 79268846) is 2-[tert-butyl-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]amino]acetic acid.
What is the SMILES notation for 2-[tert-butyl-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]amino]acetic acid?
The canonical SMILES for 2-[tert-butyl-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]amino]acetic acid is Cc1nn(C)c(Cl)c1CN(CC(=O)O)C(C)(C)C.
What is the InChIKey of 2-[tert-butyl-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]amino]acetic acid?
The InChIKey is GVZQWILWJKUNBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20ClN3O2/c1-8-9(11(13)15(5)14-8)6-16(7-10(17)18)12(2,3)4/h6-7H2,1-5H3,(H,17,18).
What are the key properties of 2-[tert-butyl-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]amino]acetic acid?
2-[tert-butyl-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]amino]acetic acid has a molecular weight of 273.76 g/mol, XLogP of 2.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[tert-butyl-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]amino]acetic acid is sourced from PubChem (CID 79268846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).