2-[3-(3,5-dimethylpyrazol-1-yl)propylcarbamoyl-prop-2-enylamino]acetic acid

C14H22N4O3 — CID 114538589

IUPAC2-[3-(3,5-dimethylpyrazol-1-yl)propylcarbamoyl-prop-2-enylamino]acetic acid
SMILESC=CCN(CC(=O)O)C(=O)NCCCn1nc(C)cc1C
InChIInChI=1S/C14H22N4O3/c1-4-7-17(10-13(19)20)14(21)15-6-5-8-18-12(3)9-11(2)16-18/h4,9H,1,5-8,10H2,2-3H3,(H,15,21)(H,19,20)
InChIKeyLWTGFSZDHYEHIQ-UHFFFAOYSA-N
MW294.36 g/mol
LogP1.17
Rot. Bonds8

About 2-[3-(3,5-dimethylpyrazol-1-yl)propylcarbamoyl-prop-2-enylamino]acetic acid

2-[3-(3,5-dimethylpyrazol-1-yl)propylcarbamoyl-prop-2-enylamino]acetic acid (PubChem CID 114538589) has the molecular formula C14H22N4O3 and a molecular weight of 294.36 g/mol. Its IUPAC name is 2-[3-(3,5-dimethylpyrazol-1-yl)propylcarbamoyl-prop-2-enylamino]acetic acid.

Molecular Properties

Compound Name2-[3-(3,5-dimethylpyrazol-1-yl)propylcarbamoyl-prop-2-enylamino]acetic acid
PubChem CID114538589
Molecular FormulaC14H22N4O3
Molecular Weight294.36 g/mol
Exact Mass294.17
IUPAC Name2-[3-(3,5-dimethylpyrazol-1-yl)propylcarbamoyl-prop-2-enylamino]acetic acid
SMILESC=CCN(CC(=O)O)C(=O)NCCCn1nc(C)cc1C
InChIInChI=1S/C14H22N4O3/c1-4-7-17(10-13(19)20)14(21)15-6-5-8-18-12(3)9-11(2)16-18/h4,9H,1,5-8,10H2,2-3H3,(H,15,21)(H,19,20)
InChIKeyLWTGFSZDHYEHIQ-UHFFFAOYSA-N
XLogP1.17
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.36
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(3,5-dimethylpyrazol-1-yl)propylcarbamoylamino]acetic acid
CID 113363032
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylpropanamide
CID 115571202
1-butyl-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]urea
CID 19332430
1-N,4-N-bis[3-(3,5-dimethylpyrazol-1-yl)propyl]benzene-1,4-dicarboxamide
CID 43020223
2-[4-methylpentylcarbamoyl(prop-2-enyl)amino]acetic acid
CID 79286173
3-(3,5-dimethylpyrazol-1-yl)-N-prop-2-enylpropan-1-amine
CID 115574431
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]pent-4-en-1-amine
CID 114536472
3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-[(4-methoxyphenyl)methyl]-1-methylurea
CID 86912648
6-amino-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]hexanamide
CID 115597233
N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]pent-4-enamide
CID 71782924
cis-(1R,2S)-2-[3-(3,5-dimethylpyrazol-1-yl)propylcarbamoyl]cyclopropane-1-carboxylic acid
CID 124574731
(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)propylcarbamoyl-prop-2-enylamino]acetic acid?
The IUPAC name of 2-[3-(3,5-dimethylpyrazol-1-yl)propylcarbamoyl-prop-2-enylamino]acetic acid (CID 114538589) is 2-[3-(3,5-dimethylpyrazol-1-yl)propylcarbamoyl-prop-2-enylamino]acetic acid.
What is the SMILES notation for 2-[3-(3,5-dimethylpyrazol-1-yl)propylcarbamoyl-prop-2-enylamino]acetic acid?
The canonical SMILES for 2-[3-(3,5-dimethylpyrazol-1-yl)propylcarbamoyl-prop-2-enylamino]acetic acid is C=CCN(CC(=O)O)C(=O)NCCCn1nc(C)cc1C.
What is the InChIKey of 2-[3-(3,5-dimethylpyrazol-1-yl)propylcarbamoyl-prop-2-enylamino]acetic acid?
The InChIKey is LWTGFSZDHYEHIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O3/c1-4-7-17(10-13(19)20)14(21)15-6-5-8-18-12(3)9-11(2)16-18/h4,9H,1,5-8,10H2,2-3H3,(H,15,21)(H,19,20).
What are the key properties of 2-[3-(3,5-dimethylpyrazol-1-yl)propylcarbamoyl-prop-2-enylamino]acetic acid?
2-[3-(3,5-dimethylpyrazol-1-yl)propylcarbamoyl-prop-2-enylamino]acetic acid has a molecular weight of 294.36 g/mol, XLogP of 1.17, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,5-dimethylpyrazol-1-yl)propylcarbamoyl-prop-2-enylamino]acetic acid is sourced from PubChem (CID 114538589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).