2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetic acid

C16H15N3O2S — CID 3244520

IUPAC2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetic acid
SMILESO=C(O)CSCc1cnn(-c2ccccc2)c1-n1cccc1
InChIInChI=1S/C16H15N3O2S/c20-15(21)12-22-11-13-10-17-19(14-6-2-1-3-7-14)16(13)18-8-4-5-9-18/h1-10H,11-12H2,(H,20,21)
InChIKeyRAVUISSMRVQVMP-UHFFFAOYSA-N
MW313.38 g/mol
LogP2.98
Rot. Bonds6

About 2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetic acid

2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetic acid (PubChem CID 3244520) has the molecular formula C16H15N3O2S and a molecular weight of 313.38 g/mol. Its IUPAC name is 2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetic acid
PubChem CID3244520
Molecular FormulaC16H15N3O2S
Molecular Weight313.38 g/mol
Exact Mass313.09
IUPAC Name2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetic acid
SMILESO=C(O)CSCc1cnn(-c2ccccc2)c1-n1cccc1
InChIInChI=1S/C16H15N3O2S/c20-15(21)12-22-11-13-10-17-19(14-6-2-1-3-7-14)16(13)18-8-4-5-9-18/h1-10H,11-12H2,(H,20,21)
InChIKeyRAVUISSMRVQVMP-UHFFFAOYSA-N
XLogP2.98
TPSA60.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1H-Pyrazole-4-carboxylic acid, 1-phenyl-5-(1H-pyrrol-1-yl)-
CID 2765904
N-(4-acetamidophenyl)-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide
CID 4063703
N-methyl-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide
CID 4063705
1-(4-Benzylpiperazin-1-YL)-2-({[1-phenyl-5-(1H-pyrrol-1-YL)-1H-pyrazol-4-YL]methyl}sulfanyl)ethan-1-one
CID 9550766
N-Butyl-2-({[1-phenyl-5-(1H-pyrrol-1-YL)-1H-pyrazol-4-YL]methyl}sulfanyl)acetamide
CID 22511697
1H-Pyrazole-4-acetic acid, alpha-methyl-1-phenyl-5-(1H-pyrrol-1-yl)-
CID 362811
ethyl 4-{[({[1-phenyl-5-(1H-pyrrol-1-yl)-1H-pyrazol-4-yl]methyl}thio)acetyl]amino}piperidine-1-carboxylate
CID 3241504
2-({[1-phenyl-5-(1H-pyrrol-1-yl)-1H-pyrazol-4-yl]methyl}thio)-N-(pyridin-2-ylmethyl)acetamide
CID 3552939
2-({[1-phenyl-5-(1H-pyrrol-1-yl)-1H-pyrazol-4-yl]methyl}thio)-N-(pyridin-3-ylmethyl)acetamide
CID 3552940
N-[(2-Fluorophenyl)methyl]-2-({[1-phenyl-5-(1H-pyrrol-1-YL)-1H-pyrazol-4-YL]methyl}sulfanyl)acetamide
CID 4063711
N,N-diethyl-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide
CID 4259934
N-(2,4-Difluorophenyl)-2-({[1-phenyl-5-(1H-pyrrol-1-YL)-1H-pyrazol-4-YL]methyl}sulfanyl)acetamide
CID 16016743

Frequently Asked Questions

What is the IUPAC name of 2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetic acid?
The IUPAC name of 2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetic acid (CID 3244520) is 2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetic acid.
What is the SMILES notation for 2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetic acid?
The canonical SMILES for 2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetic acid is O=C(O)CSCc1cnn(-c2ccccc2)c1-n1cccc1.
What is the InChIKey of 2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetic acid?
The InChIKey is RAVUISSMRVQVMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O2S/c20-15(21)12-22-11-13-10-17-19(14-6-2-1-3-7-14)16(13)18-8-4-5-9-18/h1-10H,11-12H2,(H,20,21).
What are the key properties of 2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetic acid?
2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetic acid has a molecular weight of 313.38 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetic acid is sourced from PubChem (CID 3244520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).