(3-thiophen-2-yl-1H-pyrazol-5-yl)methanamine;N-[(3-thiophen-2-yl-1H-pyrazol-5-yl)methyl]-2-(trifluoromethyl)benzamide;2-(trifluoromethyl)benzoic acid

C32H26F6N6O3S2 — CID 159589987

IUPAC(3-thiophen-2-yl-1H-pyrazol-5-yl)methanamine;N-[(3-thiophen-2-yl-1H-pyrazol-5-yl)methyl]-2-(trifluoromethyl)benzamide;2-(trifluoromethyl)benzoic acid
SMILESNCc1cc(-c2cccs2)n[nH]1.O=C(NCc1cc(-c2cccs2)n[nH]1)c1ccccc1C(F)(F)F.O=C(O)c1ccccc1C(F)(F)F
InChIInChI=1S/C16H12F3N3OS.C8H5F3O2.C8H9N3S/c17-16(18,19)12-5-2-1-4-11(12)15(23)20-9-10-8-13(22-21-10)14-6-3-7-24-14;9-8(10,11)6-4-2-1-3-5(6)7(12)13;9-5-6-4-7(11-10-6)8-2-1-3-12-8/h1-8H,9H2,(H,20,23)(H,21,22);1-4H,(H,12,13);1-4H,5,9H2,(H,10,11)
InChIKeyMKCPTJQEHVIDFM-UHFFFAOYSA-N
MW720.72 g/mol
LogP8.09
Rot. Bonds7

About (3-thiophen-2-yl-1H-pyrazol-5-yl)methanamine;N-[(3-thiophen-2-yl-1H-pyrazol-5-yl)methyl]-2-(trifluoromethyl)benzamide;2-(trifluoromethyl)benzoic acid

(3-thiophen-2-yl-1H-pyrazol-5-yl)methanamine;N-[(3-thiophen-2-yl-1H-pyrazol-5-yl)methyl]-2-(trifluoromethyl)benzamide;2-(trifluoromethyl)benzoic acid (PubChem CID 159589987) has the molecular formula C32H26F6N6O3S2 and a molecular weight of 720.72 g/mol. Its IUPAC name is (3-thiophen-2-yl-1H-pyrazol-5-yl)methanamine;N-[(3-thiophen-2-yl-1H-pyrazol-5-yl)methyl]-2-(trifluoromethyl)benzamide;2-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name(3-thiophen-2-yl-1H-pyrazol-5-yl)methanamine;N-[(3-thiophen-2-yl-1H-pyrazol-5-yl)methyl]-2-(trifluoromethyl)benzamide;2-(trifluoromethyl)benzoic acid
PubChem CID159589987
Molecular FormulaC32H26F6N6O3S2
Molecular Weight720.72 g/mol
Exact Mass720.14
IUPAC Name(3-thiophen-2-yl-1H-pyrazol-5-yl)methanamine;N-[(3-thiophen-2-yl-1H-pyrazol-5-yl)methyl]-2-(trifluoromethyl)benzamide;2-(trifluoromethyl)benzoic acid
SMILESNCc1cc(-c2cccs2)n[nH]1.O=C(NCc1cc(-c2cccs2)n[nH]1)c1ccccc1C(F)(F)F.O=C(O)c1ccccc1C(F)(F)F
InChIInChI=1S/C16H12F3N3OS.C8H5F3O2.C8H9N3S/c17-16(18,19)12-5-2-1-4-11(12)15(23)20-9-10-8-13(22-21-10)14-6-3-7-24-14;9-8(10,11)6-4-2-1-3-5(6)7(12)13;9-5-6-4-7(11-10-6)8-2-1-3-12-8/h1-8H,9H2,(H,20,23)(H,21,22);1-4H,(H,12,13);1-4H,5,9H2,(H,10,11)
InChIKeyMKCPTJQEHVIDFM-UHFFFAOYSA-N
XLogP8.09
TPSA149.78 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.72
LogP ≤ 58.09
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Related Compounds

5-(1H-indazol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carboxylic acid;methyl 5-(1H-indazol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carboxylate
CID 159480342
1H-indazol-4-ylmethanamine;5-methoxycarbonyl-4-(trifluoromethyl)thiophene-2-carboxylic acid;methyl 5-(1H-indazol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carboxylate
CID 159597177
N-[4-(dimethylamino)-4-[(2-fluorophenyl)methyl]cyclohexyl]-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carboxamide;5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carboxylic acid
CID 158115752
5-[5-(3-amino-2-phenylpropanoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]thiophene-2-carboxylic acid
CID 11349566
5-(5-benzoyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)thiophene-2-carboxylic acid
CID 11416495
5-[5-(4-amino-2-phenylbutanoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]thiophene-2-carboxylic acid
CID 11452254
4-[5-(4-amino-2-thiophen-2-ylbutanoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzoic acid
CID 59136186
4-[5-(3-amino-2-thiophen-2-ylpropanoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzoic acid
CID 59136189
N-[[2-(hydroxymethyl)phenyl]methyl]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide
CID 110908872
2-[[1-(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)piperidin-4-yl]methyl]benzoic acid
CID 121952136
3-[2-[(thieno[2,3-b]thiophene-5-carbonylamino)methyl]phenyl]-1H-pyrazole-5-carboxylic acid
CID 166356543

Frequently Asked Questions

What is the IUPAC name of (3-thiophen-2-yl-1H-pyrazol-5-yl)methanamine;N-[(3-thiophen-2-yl-1H-pyrazol-5-yl)methyl]-2-(trifluoromethyl)benzamide;2-(trifluoromethyl)benzoic acid?
The IUPAC name of (3-thiophen-2-yl-1H-pyrazol-5-yl)methanamine;N-[(3-thiophen-2-yl-1H-pyrazol-5-yl)methyl]-2-(trifluoromethyl)benzamide;2-(trifluoromethyl)benzoic acid (CID 159589987) is (3-thiophen-2-yl-1H-pyrazol-5-yl)methanamine;N-[(3-thiophen-2-yl-1H-pyrazol-5-yl)methyl]-2-(trifluoromethyl)benzamide;2-(trifluoromethyl)benzoic acid.
What is the SMILES notation for (3-thiophen-2-yl-1H-pyrazol-5-yl)methanamine;N-[(3-thiophen-2-yl-1H-pyrazol-5-yl)methyl]-2-(trifluoromethyl)benzamide;2-(trifluoromethyl)benzoic acid?
The canonical SMILES for (3-thiophen-2-yl-1H-pyrazol-5-yl)methanamine;N-[(3-thiophen-2-yl-1H-pyrazol-5-yl)methyl]-2-(trifluoromethyl)benzamide;2-(trifluoromethyl)benzoic acid is NCc1cc(-c2cccs2)n[nH]1.O=C(NCc1cc(-c2cccs2)n[nH]1)c1ccccc1C(F)(F)F.O=C(O)c1ccccc1C(F)(F)F.
What is the InChIKey of (3-thiophen-2-yl-1H-pyrazol-5-yl)methanamine;N-[(3-thiophen-2-yl-1H-pyrazol-5-yl)methyl]-2-(trifluoromethyl)benzamide;2-(trifluoromethyl)benzoic acid?
The InChIKey is MKCPTJQEHVIDFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3N3OS.C8H5F3O2.C8H9N3S/c17-16(18,19)12-5-2-1-4-11(12)15(23)20-9-10-8-13(22-21-10)14-6-3-7-24-14;9-8(10,11)6-4-2-1-3-5(6)7(12)13;9-5-6-4-7(11-10-6)8-2-1-3-12-8/h1-8H,9H2,(H,20,23)(H,21,22);1-4H,(H,12,13);1-4H,5,9H2,(H,10,11).
What are the key properties of (3-thiophen-2-yl-1H-pyrazol-5-yl)methanamine;N-[(3-thiophen-2-yl-1H-pyrazol-5-yl)methyl]-2-(trifluoromethyl)benzamide;2-(trifluoromethyl)benzoic acid?
(3-thiophen-2-yl-1H-pyrazol-5-yl)methanamine;N-[(3-thiophen-2-yl-1H-pyrazol-5-yl)methyl]-2-(trifluoromethyl)benzamide;2-(trifluoromethyl)benzoic acid has a molecular weight of 720.72 g/mol, XLogP of 8.09, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-thiophen-2-yl-1H-pyrazol-5-yl)methanamine;N-[(3-thiophen-2-yl-1H-pyrazol-5-yl)methyl]-2-(trifluoromethyl)benzamide;2-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 159589987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).