2-[(1,5-dimethylpyrazol-4-yl)methylcarbamoylamino]pent-4-ynoic acid

C12H16N4O3 — CID 106037684

IUPAC2-[(1,5-dimethylpyrazol-4-yl)methylcarbamoylamino]pent-4-ynoic acid
SMILESC#CCC(NC(=O)NCc1cnn(C)c1C)C(=O)O
InChIInChI=1S/C12H16N4O3/c1-4-5-10(11(17)18)15-12(19)13-6-9-7-14-16(3)8(9)2/h1,7,10H,5-6H2,2-3H3,(H,17,18)(H2,13,15,19)
InChIKeyDEEYDUKPZNBEJC-UHFFFAOYSA-N
MW264.28 g/mol
LogP0.00
Rot. Bonds5

About 2-[(1,5-dimethylpyrazol-4-yl)methylcarbamoylamino]pent-4-ynoic acid

2-[(1,5-dimethylpyrazol-4-yl)methylcarbamoylamino]pent-4-ynoic acid (PubChem CID 106037684) has the molecular formula C12H16N4O3 and a molecular weight of 264.28 g/mol. Its IUPAC name is 2-[(1,5-dimethylpyrazol-4-yl)methylcarbamoylamino]pent-4-ynoic acid.

Molecular Properties

Compound Name2-[(1,5-dimethylpyrazol-4-yl)methylcarbamoylamino]pent-4-ynoic acid
PubChem CID106037684
Molecular FormulaC12H16N4O3
Molecular Weight264.28 g/mol
Exact Mass264.12
IUPAC Name2-[(1,5-dimethylpyrazol-4-yl)methylcarbamoylamino]pent-4-ynoic acid
SMILESC#CCC(NC(=O)NCc1cnn(C)c1C)C(=O)O
InChIInChI=1S/C12H16N4O3/c1-4-5-10(11(17)18)15-12(19)13-6-9-7-14-16(3)8(9)2/h1,7,10H,5-6H2,2-3H3,(H,17,18)(H2,13,15,19)
InChIKeyDEEYDUKPZNBEJC-UHFFFAOYSA-N
XLogP0.00
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 50.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-5-amino-2-[(1,5-dimethylpyrazol-4-yl)methylcarbamoylamino]-5-oxopentanoic acid
CID 106037774
(2R)-2-[(1,5-dimethylpyrazol-4-yl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid
CID 106037970
3-cyclopropyl-3-[(1,5-dimethylpyrazol-4-yl)methylcarbamoylamino]propanoic acid
CID 106037678
2-acetamido-3-[(1,5-dimethylpyrazol-4-yl)methylamino]propanoic acid
CID 106035702
2-[(1,5-dimethylpyrazol-4-yl)methylamino]-4-methylpentanoic acid
CID 79579169
2-[(4-ethylphenyl)methylcarbamoylamino]pent-4-ynoic acid
CID 106900412
3-[(1,5-dimethylpyrazol-4-yl)methylamino]-2-methylpropanoic acid
CID 106035596
2-[(1,5-dimethylpyrazol-4-yl)methylcarbamoylamino]oxyacetic acid
CID 106037417
4-[(1,5-dimethylpyrazol-4-yl)methylcarbamoylamino]-5-phenylpentanoic acid
CID 122008021
N-[(1,5-dimethylpyrazol-4-yl)methyl]-3-methyl-2-sulfanylbutanamide
CID 106040607
N-(2-aminoethyl)-N'-[(1,5-dimethylpyrazol-4-yl)methyl]oxamide
CID 106033656
1-(4,5-dichloro-2-pyridinyl)-3-[(1,5-dimethylpyrazol-4-yl)methyl]urea
CID 100666319

Frequently Asked Questions

What is the IUPAC name of 2-[(1,5-dimethylpyrazol-4-yl)methylcarbamoylamino]pent-4-ynoic acid?
The IUPAC name of 2-[(1,5-dimethylpyrazol-4-yl)methylcarbamoylamino]pent-4-ynoic acid (CID 106037684) is 2-[(1,5-dimethylpyrazol-4-yl)methylcarbamoylamino]pent-4-ynoic acid.
What is the SMILES notation for 2-[(1,5-dimethylpyrazol-4-yl)methylcarbamoylamino]pent-4-ynoic acid?
The canonical SMILES for 2-[(1,5-dimethylpyrazol-4-yl)methylcarbamoylamino]pent-4-ynoic acid is C#CCC(NC(=O)NCc1cnn(C)c1C)C(=O)O.
What is the InChIKey of 2-[(1,5-dimethylpyrazol-4-yl)methylcarbamoylamino]pent-4-ynoic acid?
The InChIKey is DEEYDUKPZNBEJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O3/c1-4-5-10(11(17)18)15-12(19)13-6-9-7-14-16(3)8(9)2/h1,7,10H,5-6H2,2-3H3,(H,17,18)(H2,13,15,19).
What are the key properties of 2-[(1,5-dimethylpyrazol-4-yl)methylcarbamoylamino]pent-4-ynoic acid?
2-[(1,5-dimethylpyrazol-4-yl)methylcarbamoylamino]pent-4-ynoic acid has a molecular weight of 264.28 g/mol, XLogP of 0.00, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,5-dimethylpyrazol-4-yl)methylcarbamoylamino]pent-4-ynoic acid is sourced from PubChem (CID 106037684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).