2-[3-(5-chlorothiophen-2-yl)-4-(3,4-dihydro-2H-chromen-6-yl)-1-methylpyrazol-5-yl]-2-hydroxyacetic acid

C19H17ClN2O4S — CID 118289737

IUPAC2-[3-(5-chlorothiophen-2-yl)-4-(3,4-dihydro-2H-chromen-6-yl)-1-methylpyrazol-5-yl]-2-hydroxyacetic acid
SMILESCn1nc(-c2ccc(Cl)s2)c(-c2ccc3c(c2)CCCO3)c1C(O)C(=O)O
InChIInChI=1S/C19H17ClN2O4S/c1-22-17(18(23)19(24)25)15(16(21-22)13-6-7-14(20)27-13)11-4-5-12-10(9-11)3-2-8-26-12/h4-7,9,18,23H,2-3,8H2,1H3,(H,24,25)
InChIKeyIGVVIYMBZKUSSH-UHFFFAOYSA-N
MW404.88 g/mol
LogP3.91
Rot. Bonds4

About 2-[3-(5-chlorothiophen-2-yl)-4-(3,4-dihydro-2H-chromen-6-yl)-1-methylpyrazol-5-yl]-2-hydroxyacetic acid

2-[3-(5-chlorothiophen-2-yl)-4-(3,4-dihydro-2H-chromen-6-yl)-1-methylpyrazol-5-yl]-2-hydroxyacetic acid (PubChem CID 118289737) has the molecular formula C19H17ClN2O4S and a molecular weight of 404.88 g/mol. Its IUPAC name is 2-[3-(5-chlorothiophen-2-yl)-4-(3,4-dihydro-2H-chromen-6-yl)-1-methylpyrazol-5-yl]-2-hydroxyacetic acid.

Molecular Properties

Compound Name2-[3-(5-chlorothiophen-2-yl)-4-(3,4-dihydro-2H-chromen-6-yl)-1-methylpyrazol-5-yl]-2-hydroxyacetic acid
PubChem CID118289737
Molecular FormulaC19H17ClN2O4S
Molecular Weight404.88 g/mol
Exact Mass404.06
IUPAC Name2-[3-(5-chlorothiophen-2-yl)-4-(3,4-dihydro-2H-chromen-6-yl)-1-methylpyrazol-5-yl]-2-hydroxyacetic acid
SMILESCn1nc(-c2ccc(Cl)s2)c(-c2ccc3c(c2)CCCO3)c1C(O)C(=O)O
InChIInChI=1S/C19H17ClN2O4S/c1-22-17(18(23)19(24)25)15(16(21-22)13-6-7-14(20)27-13)11-4-5-12-10(9-11)3-2-8-26-12/h4-7,9,18,23H,2-3,8H2,1H3,(H,24,25)
InChIKeyIGVVIYMBZKUSSH-UHFFFAOYSA-N
XLogP3.91
TPSA84.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.88
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-(cyclohexen-1-yl)-4-(3,4-dihydro-2H-chromen-6-yl)-1-methylpyrazol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 73441793
4-(3,4-dihydro-2H-chromen-6-yl)-2-methyl-5-thiophen-2-ylpyrazole-3-carbaldehyde
CID 90092444
4-(3,4-dihydro-2H-chromen-6-yl)-5-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-methylpyrazole-3-carbaldehyde
CID 90096217
5-amino-4-(3,4-dihydro-2H-chromen-6-yl)-1-methylpyrazole-3-carboxylic acid
CID 82488713
2-chloro-5-(3,4-dihydro-2H-chromen-6-yl)benzoic acid
CID 61026274
6-[4-[4-(3,4-dihydro-2H-chromen-6-yl)phenyl]phenyl]-3,4-dihydro-2H-chromene
CID 71339532
2-[4-(3,4-dihydro-2H-chromen-6-yl)-5-(2,5-dimethylpyrazol-3-yl)-2-methylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;1,3-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;ethyl 2-[5-chloro-4-(3,4-dihydro-2H-chromen-6-yl)-2-methylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl 2-[4-(3,4-dihydro-2H-chromen-6-yl)-5-(2,5-dimethylpyrazol-3-yl)-2-methylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 159404507
2-[4-(3,4-dihydro-2H-chromen-6-yl)-2-methyl-5-phenylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 74763303
cyclopropylboronic acid;2-[3-cyclopropyl-4-(3,4-dihydro-2H-chromen-6-yl)-1-methylpyrazol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;methyl 2-[3-bromo-4-(3,4-dihydro-2H-chromen-6-yl)-1-methylpyrazol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 162112560
4-(3,4-dihydro-2H-chromen-6-yl)-2,3-dimethyl-4-oxobutanoic acid
CID 103500042
5-(3,4-dihydro-2H-chromen-6-yl)-1,3-thiazol-2-amine
CID 61025357
1-[2-(3,4-dihydro-2H-chromen-6-yl)phenyl]ethanone
CID 54910597

Frequently Asked Questions

What is the IUPAC name of 2-[3-(5-chlorothiophen-2-yl)-4-(3,4-dihydro-2H-chromen-6-yl)-1-methylpyrazol-5-yl]-2-hydroxyacetic acid?
The IUPAC name of 2-[3-(5-chlorothiophen-2-yl)-4-(3,4-dihydro-2H-chromen-6-yl)-1-methylpyrazol-5-yl]-2-hydroxyacetic acid (CID 118289737) is 2-[3-(5-chlorothiophen-2-yl)-4-(3,4-dihydro-2H-chromen-6-yl)-1-methylpyrazol-5-yl]-2-hydroxyacetic acid.
What is the SMILES notation for 2-[3-(5-chlorothiophen-2-yl)-4-(3,4-dihydro-2H-chromen-6-yl)-1-methylpyrazol-5-yl]-2-hydroxyacetic acid?
The canonical SMILES for 2-[3-(5-chlorothiophen-2-yl)-4-(3,4-dihydro-2H-chromen-6-yl)-1-methylpyrazol-5-yl]-2-hydroxyacetic acid is Cn1nc(-c2ccc(Cl)s2)c(-c2ccc3c(c2)CCCO3)c1C(O)C(=O)O.
What is the InChIKey of 2-[3-(5-chlorothiophen-2-yl)-4-(3,4-dihydro-2H-chromen-6-yl)-1-methylpyrazol-5-yl]-2-hydroxyacetic acid?
The InChIKey is IGVVIYMBZKUSSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN2O4S/c1-22-17(18(23)19(24)25)15(16(21-22)13-6-7-14(20)27-13)11-4-5-12-10(9-11)3-2-8-26-12/h4-7,9,18,23H,2-3,8H2,1H3,(H,24,25).
What are the key properties of 2-[3-(5-chlorothiophen-2-yl)-4-(3,4-dihydro-2H-chromen-6-yl)-1-methylpyrazol-5-yl]-2-hydroxyacetic acid?
2-[3-(5-chlorothiophen-2-yl)-4-(3,4-dihydro-2H-chromen-6-yl)-1-methylpyrazol-5-yl]-2-hydroxyacetic acid has a molecular weight of 404.88 g/mol, XLogP of 3.91, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(5-chlorothiophen-2-yl)-4-(3,4-dihydro-2H-chromen-6-yl)-1-methylpyrazol-5-yl]-2-hydroxyacetic acid is sourced from PubChem (CID 118289737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).