2-[3-(3,5-dimethylpyrazol-1-yl)propylcarbamoylamino]acetic acid

C11H18N4O3 — CID 113363032

IUPAC2-[3-(3,5-dimethylpyrazol-1-yl)propylcarbamoylamino]acetic acid
SMILESCc1cc(C)n(CCCNC(=O)NCC(=O)O)n1
InChIInChI=1S/C11H18N4O3/c1-8-6-9(2)15(14-8)5-3-4-12-11(18)13-7-10(16)17/h6H,3-5,7H2,1-2H3,(H,16,17)(H2,12,13,18)
InChIKeyPJVYVIHSWCDCNR-UHFFFAOYSA-N
MW254.29 g/mol
LogP0.27
Rot. Bonds6

About 2-[3-(3,5-dimethylpyrazol-1-yl)propylcarbamoylamino]acetic acid

2-[3-(3,5-dimethylpyrazol-1-yl)propylcarbamoylamino]acetic acid (PubChem CID 113363032) has the molecular formula C11H18N4O3 and a molecular weight of 254.29 g/mol. Its IUPAC name is 2-[3-(3,5-dimethylpyrazol-1-yl)propylcarbamoylamino]acetic acid.

Molecular Properties

Compound Name2-[3-(3,5-dimethylpyrazol-1-yl)propylcarbamoylamino]acetic acid
PubChem CID113363032
Molecular FormulaC11H18N4O3
Molecular Weight254.29 g/mol
Exact Mass254.14
IUPAC Name2-[3-(3,5-dimethylpyrazol-1-yl)propylcarbamoylamino]acetic acid
SMILESCc1cc(C)n(CCCNC(=O)NCC(=O)O)n1
InChIInChI=1S/C11H18N4O3/c1-8-6-9(2)15(14-8)5-3-4-12-11(18)13-7-10(16)17/h6H,3-5,7H2,1-2H3,(H,16,17)(H2,12,13,18)
InChIKeyPJVYVIHSWCDCNR-UHFFFAOYSA-N
XLogP0.27
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 50.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-butyl-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]urea
CID 19332430
ethyl 2-[3-(3,5-dimethylpyrazol-1-yl)propylcarbamoylamino]acetate
CID 115571558
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[2-(methanesulfonamido)ethyl]urea
CID 86993163
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylpropanamide
CID 115571202
1-N,4-N-bis[3-(3,5-dimethylpyrazol-1-yl)propyl]benzene-1,4-dicarboxamide
CID 43020223
1-[3-(3,5-dimethylpyrazol-1-yl)propylcarbamoylamino]cyclobutane-1-carboxylic acid
CID 114538459
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[3-(2-methylpropoxy)propyl]urea
CID 78880670
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[(1-hydroxycycloheptyl)methyl]urea
CID 111426633
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-(2-methyl-1-phenylpropyl)urea
CID 86999484
2-chloro-N-[3-(3,5-dimethylpyrazol-1-yl)propylcarbamoyl]propanamide
CID 114538986
1-cyclobutyl-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]urea
CID 113233160
(2R)-2-[3-(3,5-dimethylpyrazol-1-yl)propylcarbamoylamino]pentanoic acid
CID 107567749

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,5-dimethylpyrazol-1-yl)propylcarbamoylamino]acetic acid?
The IUPAC name of 2-[3-(3,5-dimethylpyrazol-1-yl)propylcarbamoylamino]acetic acid (CID 113363032) is 2-[3-(3,5-dimethylpyrazol-1-yl)propylcarbamoylamino]acetic acid.
What is the SMILES notation for 2-[3-(3,5-dimethylpyrazol-1-yl)propylcarbamoylamino]acetic acid?
The canonical SMILES for 2-[3-(3,5-dimethylpyrazol-1-yl)propylcarbamoylamino]acetic acid is Cc1cc(C)n(CCCNC(=O)NCC(=O)O)n1.
What is the InChIKey of 2-[3-(3,5-dimethylpyrazol-1-yl)propylcarbamoylamino]acetic acid?
The InChIKey is PJVYVIHSWCDCNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O3/c1-8-6-9(2)15(14-8)5-3-4-12-11(18)13-7-10(16)17/h6H,3-5,7H2,1-2H3,(H,16,17)(H2,12,13,18).
What are the key properties of 2-[3-(3,5-dimethylpyrazol-1-yl)propylcarbamoylamino]acetic acid?
2-[3-(3,5-dimethylpyrazol-1-yl)propylcarbamoylamino]acetic acid has a molecular weight of 254.29 g/mol, XLogP of 0.27, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,5-dimethylpyrazol-1-yl)propylcarbamoylamino]acetic acid is sourced from PubChem (CID 113363032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).