6-(1H-pyrazol-4-ylmethylcarbamoylamino)hexanoic acid

C11H18N4O3 — CID 54982180

IUPAC6-(1H-pyrazol-4-ylmethylcarbamoylamino)hexanoic acid
SMILESO=C(O)CCCCCNC(=O)NCc1cn[nH]c1
InChIInChI=1S/C11H18N4O3/c16-10(17)4-2-1-3-5-12-11(18)13-6-9-7-14-15-8-9/h7-8H,1-6H2,(H,14,15)(H,16,17)(H2,12,13,18)
InChIKeyNQQZYWKIUZLEHM-UHFFFAOYSA-N
MW254.29 g/mol
LogP0.85
Rot. Bonds8

About 6-(1H-pyrazol-4-ylmethylcarbamoylamino)hexanoic acid

6-(1H-pyrazol-4-ylmethylcarbamoylamino)hexanoic acid (PubChem CID 54982180) has the molecular formula C11H18N4O3 and a molecular weight of 254.29 g/mol. Its IUPAC name is 6-(1H-pyrazol-4-ylmethylcarbamoylamino)hexanoic acid.

Molecular Properties

Compound Name6-(1H-pyrazol-4-ylmethylcarbamoylamino)hexanoic acid
PubChem CID54982180
Molecular FormulaC11H18N4O3
Molecular Weight254.29 g/mol
Exact Mass254.14
IUPAC Name6-(1H-pyrazol-4-ylmethylcarbamoylamino)hexanoic acid
SMILESO=C(O)CCCCCNC(=O)NCc1cn[nH]c1
InChIInChI=1S/C11H18N4O3/c16-10(17)4-2-1-3-5-12-11(18)13-6-9-7-14-15-8-9/h7-8H,1-6H2,(H,14,15)(H,16,17)(H2,12,13,18)
InChIKeyNQQZYWKIUZLEHM-UHFFFAOYSA-N
XLogP0.85
TPSA107.11 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 50.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(1H-pyrazol-4-ylmethylcarbamoylamino)hexanoic acid?
The IUPAC name of 6-(1H-pyrazol-4-ylmethylcarbamoylamino)hexanoic acid (CID 54982180) is 6-(1H-pyrazol-4-ylmethylcarbamoylamino)hexanoic acid.
What is the SMILES notation for 6-(1H-pyrazol-4-ylmethylcarbamoylamino)hexanoic acid?
The canonical SMILES for 6-(1H-pyrazol-4-ylmethylcarbamoylamino)hexanoic acid is O=C(O)CCCCCNC(=O)NCc1cn[nH]c1.
What is the InChIKey of 6-(1H-pyrazol-4-ylmethylcarbamoylamino)hexanoic acid?
The InChIKey is NQQZYWKIUZLEHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O3/c16-10(17)4-2-1-3-5-12-11(18)13-6-9-7-14-15-8-9/h7-8H,1-6H2,(H,14,15)(H,16,17)(H2,12,13,18).
What are the key properties of 6-(1H-pyrazol-4-ylmethylcarbamoylamino)hexanoic acid?
6-(1H-pyrazol-4-ylmethylcarbamoylamino)hexanoic acid has a molecular weight of 254.29 g/mol, XLogP of 0.85, 8 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1H-pyrazol-4-ylmethylcarbamoylamino)hexanoic acid is sourced from PubChem (CID 54982180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).