2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[(4-methyl-5-phenylthiophene-2-carbonyl)amino]acetic acid

C19H19N3O3S — CID 50954455

IUPAC2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[(4-methyl-5-phenylthiophene-2-carbonyl)amino]acetic acid
SMILESCc1cc(C(=O)NC(C(=O)O)c2c(C)n[nH]c2C)sc1-c1ccccc1
InChIInChI=1S/C19H19N3O3S/c1-10-9-14(26-17(10)13-7-5-4-6-8-13)18(23)20-16(19(24)25)15-11(2)21-22-12(15)3/h4-9,16H,1-3H3,(H,20,23)(H,21,22)(H,24,25)
InChIKeyLUERACAFESLIFR-UHFFFAOYSA-N
MW369.45 g/mol
LogP3.62
Rot. Bonds5

About 2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[(4-methyl-5-phenylthiophene-2-carbonyl)amino]acetic acid

2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[(4-methyl-5-phenylthiophene-2-carbonyl)amino]acetic acid (PubChem CID 50954455) has the molecular formula C19H19N3O3S and a molecular weight of 369.45 g/mol. Its IUPAC name is 2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[(4-methyl-5-phenylthiophene-2-carbonyl)amino]acetic acid.

Molecular Properties

Compound Name2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[(4-methyl-5-phenylthiophene-2-carbonyl)amino]acetic acid
PubChem CID50954455
Molecular FormulaC19H19N3O3S
Molecular Weight369.45 g/mol
Exact Mass369.11
IUPAC Name2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[(4-methyl-5-phenylthiophene-2-carbonyl)amino]acetic acid
SMILESCc1cc(C(=O)NC(C(=O)O)c2c(C)n[nH]c2C)sc1-c1ccccc1
InChIInChI=1S/C19H19N3O3S/c1-10-9-14(26-17(10)13-7-5-4-6-8-13)18(23)20-16(19(24)25)15-11(2)21-22-12(15)3/h4-9,16H,1-3H3,(H,20,23)(H,21,22)(H,24,25)
InChIKeyLUERACAFESLIFR-UHFFFAOYSA-N
XLogP3.62
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.45
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[(4-methyl-5-phenylthiophene-2-carbonyl)amino]acetic acid?
The IUPAC name of 2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[(4-methyl-5-phenylthiophene-2-carbonyl)amino]acetic acid (CID 50954455) is 2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[(4-methyl-5-phenylthiophene-2-carbonyl)amino]acetic acid.
What is the SMILES notation for 2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[(4-methyl-5-phenylthiophene-2-carbonyl)amino]acetic acid?
The canonical SMILES for 2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[(4-methyl-5-phenylthiophene-2-carbonyl)amino]acetic acid is Cc1cc(C(=O)NC(C(=O)O)c2c(C)n[nH]c2C)sc1-c1ccccc1.
What is the InChIKey of 2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[(4-methyl-5-phenylthiophene-2-carbonyl)amino]acetic acid?
The InChIKey is LUERACAFESLIFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O3S/c1-10-9-14(26-17(10)13-7-5-4-6-8-13)18(23)20-16(19(24)25)15-11(2)21-22-12(15)3/h4-9,16H,1-3H3,(H,20,23)(H,21,22)(H,24,25).
What are the key properties of 2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[(4-methyl-5-phenylthiophene-2-carbonyl)amino]acetic acid?
2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[(4-methyl-5-phenylthiophene-2-carbonyl)amino]acetic acid has a molecular weight of 369.45 g/mol, XLogP of 3.62, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[(4-methyl-5-phenylthiophene-2-carbonyl)amino]acetic acid is sourced from PubChem (CID 50954455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).