2-[3-[2-(cyclohexylmethyl)pentanoylamino]pyrazol-1-yl]acetic acid

C17H27N3O3 — CID 119231068

IUPAC2-[3-[2-(cyclohexylmethyl)pentanoylamino]pyrazol-1-yl]acetic acid
SMILESCCCC(CC1CCCCC1)C(=O)Nc1ccn(CC(=O)O)n1
InChIInChI=1S/C17H27N3O3/c1-2-6-14(11-13-7-4-3-5-8-13)17(23)18-15-9-10-20(19-15)12-16(21)22/h9-10,13-14H,2-8,11-12H2,1H3,(H,21,22)(H,18,19,23)
InChIKeyRIASDAZLYXBXAS-UHFFFAOYSA-N
MW321.42 g/mol
LogP3.29
Rot. Bonds8

About 2-[3-[2-(cyclohexylmethyl)pentanoylamino]pyrazol-1-yl]acetic acid

2-[3-[2-(cyclohexylmethyl)pentanoylamino]pyrazol-1-yl]acetic acid (PubChem CID 119231068) has the molecular formula C17H27N3O3 and a molecular weight of 321.42 g/mol. Its IUPAC name is 2-[3-[2-(cyclohexylmethyl)pentanoylamino]pyrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[2-(cyclohexylmethyl)pentanoylamino]pyrazol-1-yl]acetic acid
PubChem CID119231068
Molecular FormulaC17H27N3O3
Molecular Weight321.42 g/mol
Exact Mass321.21
IUPAC Name2-[3-[2-(cyclohexylmethyl)pentanoylamino]pyrazol-1-yl]acetic acid
SMILESCCCC(CC1CCCCC1)C(=O)Nc1ccn(CC(=O)O)n1
InChIInChI=1S/C17H27N3O3/c1-2-6-14(11-13-7-4-3-5-8-13)17(23)18-15-9-10-20(19-15)12-16(21)22/h9-10,13-14H,2-8,11-12H2,1H3,(H,21,22)(H,18,19,23)
InChIKeyRIASDAZLYXBXAS-UHFFFAOYSA-N
XLogP3.29
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(cyclohexylmethyl)pentanoylamino]pyrazol-1-yl]acetic acid?
The IUPAC name of 2-[3-[2-(cyclohexylmethyl)pentanoylamino]pyrazol-1-yl]acetic acid (CID 119231068) is 2-[3-[2-(cyclohexylmethyl)pentanoylamino]pyrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[2-(cyclohexylmethyl)pentanoylamino]pyrazol-1-yl]acetic acid?
The canonical SMILES for 2-[3-[2-(cyclohexylmethyl)pentanoylamino]pyrazol-1-yl]acetic acid is CCCC(CC1CCCCC1)C(=O)Nc1ccn(CC(=O)O)n1.
What is the InChIKey of 2-[3-[2-(cyclohexylmethyl)pentanoylamino]pyrazol-1-yl]acetic acid?
The InChIKey is RIASDAZLYXBXAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O3/c1-2-6-14(11-13-7-4-3-5-8-13)17(23)18-15-9-10-20(19-15)12-16(21)22/h9-10,13-14H,2-8,11-12H2,1H3,(H,21,22)(H,18,19,23).
What are the key properties of 2-[3-[2-(cyclohexylmethyl)pentanoylamino]pyrazol-1-yl]acetic acid?
2-[3-[2-(cyclohexylmethyl)pentanoylamino]pyrazol-1-yl]acetic acid has a molecular weight of 321.42 g/mol, XLogP of 3.29, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(cyclohexylmethyl)pentanoylamino]pyrazol-1-yl]acetic acid is sourced from PubChem (CID 119231068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).