2-[(5-amino-1H-pyrazole-4-carbonyl)amino]-2-(3-prop-2-enoxyphenyl)acetic acid

C15H16N4O4 — CID 22278584

IUPAC2-[(5-amino-1H-pyrazole-4-carbonyl)amino]-2-(3-prop-2-enoxyphenyl)acetic acid
SMILESC=CCOc1cccc(C(NC(=O)c2cn[nH]c2N)C(=O)O)c1
InChIInChI=1S/C15H16N4O4/c1-2-6-23-10-5-3-4-9(7-10)12(15(21)22)18-14(20)11-8-17-19-13(11)16/h2-5,7-8,12H,1,6H2,(H,18,20)(H,21,22)(H3,16,17,19)
InChIKeyMQSXGYPHDMSMKB-UHFFFAOYSA-N
MW316.32 g/mol
LogP1.11
Rot. Bonds7

About 2-[(5-amino-1H-pyrazole-4-carbonyl)amino]-2-(3-prop-2-enoxyphenyl)acetic acid

2-[(5-amino-1H-pyrazole-4-carbonyl)amino]-2-(3-prop-2-enoxyphenyl)acetic acid (PubChem CID 22278584) has the molecular formula C15H16N4O4 and a molecular weight of 316.32 g/mol. Its IUPAC name is 2-[(5-amino-1H-pyrazole-4-carbonyl)amino]-2-(3-prop-2-enoxyphenyl)acetic acid.

Molecular Properties

Compound Name2-[(5-amino-1H-pyrazole-4-carbonyl)amino]-2-(3-prop-2-enoxyphenyl)acetic acid
PubChem CID22278584
Molecular FormulaC15H16N4O4
Molecular Weight316.32 g/mol
Exact Mass316.12
IUPAC Name2-[(5-amino-1H-pyrazole-4-carbonyl)amino]-2-(3-prop-2-enoxyphenyl)acetic acid
SMILESC=CCOc1cccc(C(NC(=O)c2cn[nH]c2N)C(=O)O)c1
InChIInChI=1S/C15H16N4O4/c1-2-6-23-10-5-3-4-9(7-10)12(15(21)22)18-14(20)11-8-17-19-13(11)16/h2-5,7-8,12H,1,6H2,(H,18,20)(H,21,22)(H3,16,17,19)
InChIKeyMQSXGYPHDMSMKB-UHFFFAOYSA-N
XLogP1.11
TPSA130.33 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.32
LogP ≤ 51.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-1H-pyrazole-4-carbonyl)amino]-2-(3-prop-2-enoxyphenyl)acetic acid?
The IUPAC name of 2-[(5-amino-1H-pyrazole-4-carbonyl)amino]-2-(3-prop-2-enoxyphenyl)acetic acid (CID 22278584) is 2-[(5-amino-1H-pyrazole-4-carbonyl)amino]-2-(3-prop-2-enoxyphenyl)acetic acid.
What is the SMILES notation for 2-[(5-amino-1H-pyrazole-4-carbonyl)amino]-2-(3-prop-2-enoxyphenyl)acetic acid?
The canonical SMILES for 2-[(5-amino-1H-pyrazole-4-carbonyl)amino]-2-(3-prop-2-enoxyphenyl)acetic acid is C=CCOc1cccc(C(NC(=O)c2cn[nH]c2N)C(=O)O)c1.
What is the InChIKey of 2-[(5-amino-1H-pyrazole-4-carbonyl)amino]-2-(3-prop-2-enoxyphenyl)acetic acid?
The InChIKey is MQSXGYPHDMSMKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O4/c1-2-6-23-10-5-3-4-9(7-10)12(15(21)22)18-14(20)11-8-17-19-13(11)16/h2-5,7-8,12H,1,6H2,(H,18,20)(H,21,22)(H3,16,17,19).
What are the key properties of 2-[(5-amino-1H-pyrazole-4-carbonyl)amino]-2-(3-prop-2-enoxyphenyl)acetic acid?
2-[(5-amino-1H-pyrazole-4-carbonyl)amino]-2-(3-prop-2-enoxyphenyl)acetic acid has a molecular weight of 316.32 g/mol, XLogP of 1.11, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-1H-pyrazole-4-carbonyl)amino]-2-(3-prop-2-enoxyphenyl)acetic acid is sourced from PubChem (CID 22278584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).