1-[(3-fluorophenyl)methyl]-3-thiophen-2-ylpyrazole-4-carboxylic acid

C15H11FN2O2S — CID 63278513

IUPAC1-[(3-fluorophenyl)methyl]-3-thiophen-2-ylpyrazole-4-carboxylic acid
SMILESO=C(O)c1cn(Cc2cccc(F)c2)nc1-c1cccs1
InChIInChI=1S/C15H11FN2O2S/c16-11-4-1-3-10(7-11)8-18-9-12(15(19)20)14(17-18)13-5-2-6-21-13/h1-7,9H,8H2,(H,19,20)
InChIKeyVQMNSIUVNXHIDY-UHFFFAOYSA-N
MW302.33 g/mol
LogP3.50
Rot. Bonds4

About 1-[(3-fluorophenyl)methyl]-3-thiophen-2-ylpyrazole-4-carboxylic acid

1-[(3-fluorophenyl)methyl]-3-thiophen-2-ylpyrazole-4-carboxylic acid (PubChem CID 63278513) has the molecular formula C15H11FN2O2S and a molecular weight of 302.33 g/mol. Its IUPAC name is 1-[(3-fluorophenyl)methyl]-3-thiophen-2-ylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[(3-fluorophenyl)methyl]-3-thiophen-2-ylpyrazole-4-carboxylic acid
PubChem CID63278513
Molecular FormulaC15H11FN2O2S
Molecular Weight302.33 g/mol
Exact Mass302.05
IUPAC Name1-[(3-fluorophenyl)methyl]-3-thiophen-2-ylpyrazole-4-carboxylic acid
SMILESO=C(O)c1cn(Cc2cccc(F)c2)nc1-c1cccs1
InChIInChI=1S/C15H11FN2O2S/c16-11-4-1-3-10(7-11)8-18-9-12(15(19)20)14(17-18)13-5-2-6-21-13/h1-7,9H,8H2,(H,19,20)
InChIKeyVQMNSIUVNXHIDY-UHFFFAOYSA-N
XLogP3.50
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-benzyl-N-propan-2-yl-3-thiophen-2-ylpyrazole-4-carboxamide
CID 42282124
1-benzyl-N-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-3-thiophen-2-ylpyrazole-4-carboxamide
CID 55836832
1-benzyl-3-thiophen-2-yl-N-(thiophen-2-ylmethyl)pyrazole-4-carboxamide
CID 9360117
N-(3-anilinopropyl)-1-benzyl-3-thiophen-2-ylpyrazole-4-carboxamide
CID 56586324
1-benzyl-N-(3-nitrophenyl)-3-thiophen-2-ylpyrazole-4-carboxamide
CID 9040614
N'-(1-benzyl-3-thiophen-2-ylpyrazole-4-carbonyl)pyridine-2-carbohydrazide
CID 9033256
1-benzyl-N-(1-benzylpyrrolidin-3-yl)-3-thiophen-2-ylpyrazole-4-carboxamide
CID 17449182
1-benzyl-N-[2-(dimethylamino)-2-oxoethyl]-3-thiophen-2-ylpyrazole-4-carboxamide
CID 9480877
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 1-benzyl-3-thiophen-2-ylpyrazole-4-carboxylate
CID 42983383
1-benzyl-N'-(2-methylfuran-3-carbonyl)-3-thiophen-2-ylpyrazole-4-carbohydrazide
CID 9326455
1-benzyl-N-[(2S)-1-methoxypropan-2-yl]-3-thiophen-2-ylpyrazole-4-carboxamide
CID 42282130
1-benzyl-N-(2-morpholin-4-ylethyl)-3-thiophen-2-ylpyrazole-4-carboxamide
CID 17474823

Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluorophenyl)methyl]-3-thiophen-2-ylpyrazole-4-carboxylic acid?
The IUPAC name of 1-[(3-fluorophenyl)methyl]-3-thiophen-2-ylpyrazole-4-carboxylic acid (CID 63278513) is 1-[(3-fluorophenyl)methyl]-3-thiophen-2-ylpyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[(3-fluorophenyl)methyl]-3-thiophen-2-ylpyrazole-4-carboxylic acid?
The canonical SMILES for 1-[(3-fluorophenyl)methyl]-3-thiophen-2-ylpyrazole-4-carboxylic acid is O=C(O)c1cn(Cc2cccc(F)c2)nc1-c1cccs1.
What is the InChIKey of 1-[(3-fluorophenyl)methyl]-3-thiophen-2-ylpyrazole-4-carboxylic acid?
The InChIKey is VQMNSIUVNXHIDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11FN2O2S/c16-11-4-1-3-10(7-11)8-18-9-12(15(19)20)14(17-18)13-5-2-6-21-13/h1-7,9H,8H2,(H,19,20).
What are the key properties of 1-[(3-fluorophenyl)methyl]-3-thiophen-2-ylpyrazole-4-carboxylic acid?
1-[(3-fluorophenyl)methyl]-3-thiophen-2-ylpyrazole-4-carboxylic acid has a molecular weight of 302.33 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluorophenyl)methyl]-3-thiophen-2-ylpyrazole-4-carboxylic acid is sourced from PubChem (CID 63278513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).