2-[4-[[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]amino]pyrazol-1-yl]acetic acid

C13H13N3O3S — CID 66525102

IUPAC2-[4-[[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]amino]pyrazol-1-yl]acetic acid
SMILESCc1ccsc1/C=C/C(=O)Nc1cnn(CC(=O)O)c1
InChIInChI=1S/C13H13N3O3S/c1-9-4-5-20-11(9)2-3-12(17)15-10-6-14-16(7-10)8-13(18)19/h2-7H,8H2,1H3,(H,15,17)(H,18,19)/b3-2+
InChIKeyMDPCZVAPSIFUJU-NSCUHMNNSA-N
MW291.33 g/mol
LogP1.99
Rot. Bonds5

About 2-[4-[[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]amino]pyrazol-1-yl]acetic acid

2-[4-[[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]amino]pyrazol-1-yl]acetic acid (PubChem CID 66525102) has the molecular formula C13H13N3O3S and a molecular weight of 291.33 g/mol. Its IUPAC name is 2-[4-[[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]amino]pyrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]amino]pyrazol-1-yl]acetic acid
PubChem CID66525102
Molecular FormulaC13H13N3O3S
Molecular Weight291.33 g/mol
Exact Mass291.07
IUPAC Name2-[4-[[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]amino]pyrazol-1-yl]acetic acid
SMILESCc1ccsc1/C=C/C(=O)Nc1cnn(CC(=O)O)c1
InChIInChI=1S/C13H13N3O3S/c1-9-4-5-20-11(9)2-3-12(17)15-10-6-14-16(7-10)8-13(18)19/h2-7H,8H2,1H3,(H,15,17)(H,18,19)/b3-2+
InChIKeyMDPCZVAPSIFUJU-NSCUHMNNSA-N
XLogP1.99
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]amino]pyrazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]amino]pyrazol-1-yl]acetic acid (CID 66525102) is 2-[4-[[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]amino]pyrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]amino]pyrazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]amino]pyrazol-1-yl]acetic acid is Cc1ccsc1/C=C/C(=O)Nc1cnn(CC(=O)O)c1.
What is the InChIKey of 2-[4-[[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]amino]pyrazol-1-yl]acetic acid?
The InChIKey is MDPCZVAPSIFUJU-NSCUHMNNSA-N. The full InChI is InChI=1S/C13H13N3O3S/c1-9-4-5-20-11(9)2-3-12(17)15-10-6-14-16(7-10)8-13(18)19/h2-7H,8H2,1H3,(H,15,17)(H,18,19)/b3-2+.
What are the key properties of 2-[4-[[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]amino]pyrazol-1-yl]acetic acid?
2-[4-[[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]amino]pyrazol-1-yl]acetic acid has a molecular weight of 291.33 g/mol, XLogP of 1.99, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]amino]pyrazol-1-yl]acetic acid is sourced from PubChem (CID 66525102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).