2-(cyclohexylamino)-2-(1,5-dimethylpyrazol-4-yl)acetic acid

C13H21N3O2 — CID 79584074

IUPAC2-(cyclohexylamino)-2-(1,5-dimethylpyrazol-4-yl)acetic acid
SMILESCc1c(C(NC2CCCCC2)C(=O)O)cnn1C
InChIInChI=1S/C13H21N3O2/c1-9-11(8-14-16(9)2)12(13(17)18)15-10-6-4-3-5-7-10/h8,10,12,15H,3-7H2,1-2H3,(H,17,18)
InChIKeyNDTXURRYLSLLKM-UHFFFAOYSA-N
MW251.33 g/mol
LogP1.78
Rot. Bonds4

About 2-(cyclohexylamino)-2-(1,5-dimethylpyrazol-4-yl)acetic acid

2-(cyclohexylamino)-2-(1,5-dimethylpyrazol-4-yl)acetic acid (PubChem CID 79584074) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is 2-(cyclohexylamino)-2-(1,5-dimethylpyrazol-4-yl)acetic acid.

Molecular Properties

Compound Name2-(cyclohexylamino)-2-(1,5-dimethylpyrazol-4-yl)acetic acid
PubChem CID79584074
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC Name2-(cyclohexylamino)-2-(1,5-dimethylpyrazol-4-yl)acetic acid
SMILESCc1c(C(NC2CCCCC2)C(=O)O)cnn1C
InChIInChI=1S/C13H21N3O2/c1-9-11(8-14-16(9)2)12(13(17)18)15-10-6-4-3-5-7-10/h8,10,12,15H,3-7H2,1-2H3,(H,17,18)
InChIKeyNDTXURRYLSLLKM-UHFFFAOYSA-N
XLogP1.78
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexylamino)-2-(1,5-dimethylpyrazol-4-yl)acetic acid?
The IUPAC name of 2-(cyclohexylamino)-2-(1,5-dimethylpyrazol-4-yl)acetic acid (CID 79584074) is 2-(cyclohexylamino)-2-(1,5-dimethylpyrazol-4-yl)acetic acid.
What is the SMILES notation for 2-(cyclohexylamino)-2-(1,5-dimethylpyrazol-4-yl)acetic acid?
The canonical SMILES for 2-(cyclohexylamino)-2-(1,5-dimethylpyrazol-4-yl)acetic acid is Cc1c(C(NC2CCCCC2)C(=O)O)cnn1C.
What is the InChIKey of 2-(cyclohexylamino)-2-(1,5-dimethylpyrazol-4-yl)acetic acid?
The InChIKey is NDTXURRYLSLLKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2/c1-9-11(8-14-16(9)2)12(13(17)18)15-10-6-4-3-5-7-10/h8,10,12,15H,3-7H2,1-2H3,(H,17,18).
What are the key properties of 2-(cyclohexylamino)-2-(1,5-dimethylpyrazol-4-yl)acetic acid?
2-(cyclohexylamino)-2-(1,5-dimethylpyrazol-4-yl)acetic acid has a molecular weight of 251.33 g/mol, XLogP of 1.78, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexylamino)-2-(1,5-dimethylpyrazol-4-yl)acetic acid is sourced from PubChem (CID 79584074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).