2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-4-(phenylmethoxycarbonylamino)thiophene-3-carboxylic acid

C18H14F3N3O4S — CID 58191358

IUPAC2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-4-(phenylmethoxycarbonylamino)thiophene-3-carboxylic acid
SMILESCn1nc(C(F)(F)F)cc1-c1scc(NC(=O)OCc2ccccc2)c1C(=O)O
InChIInChI=1S/C18H14F3N3O4S/c1-24-12(7-13(23-24)18(19,20)21)15-14(16(25)26)11(9-29-15)22-17(27)28-8-10-5-3-2-4-6-10/h2-7,9H,8H2,1H3,(H,22,27)(H,25,26)
InChIKeyMVRMNTXLRROXHS-UHFFFAOYSA-N
MW425.39 g/mol
LogP4.61
Rot. Bonds5

About 2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-4-(phenylmethoxycarbonylamino)thiophene-3-carboxylic acid

2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-4-(phenylmethoxycarbonylamino)thiophene-3-carboxylic acid (PubChem CID 58191358) has the molecular formula C18H14F3N3O4S and a molecular weight of 425.39 g/mol. Its IUPAC name is 2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-4-(phenylmethoxycarbonylamino)thiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-4-(phenylmethoxycarbonylamino)thiophene-3-carboxylic acid
PubChem CID58191358
Molecular FormulaC18H14F3N3O4S
Molecular Weight425.39 g/mol
Exact Mass425.07
IUPAC Name2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-4-(phenylmethoxycarbonylamino)thiophene-3-carboxylic acid
SMILESCn1nc(C(F)(F)F)cc1-c1scc(NC(=O)OCc2ccccc2)c1C(=O)O
InChIInChI=1S/C18H14F3N3O4S/c1-24-12(7-13(23-24)18(19,20)21)15-14(16(25)26)11(9-29-15)22-17(27)28-8-10-5-3-2-4-6-10/h2-7,9H,8H2,1H3,(H,22,27)(H,25,26)
InChIKeyMVRMNTXLRROXHS-UHFFFAOYSA-N
XLogP4.61
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.39
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-fluoro-3-(phenylmethoxycarbonylamino)benzoic acid
CID 60827338
benzyl N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]carbamate
CID 119005534
4-methyl-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-2-carboxylic acid
CID 167829328
methyl 5-(phenylmethoxycarbonylamino)-6-(trifluoromethyl)pyridine-2-carboxylate
CID 164543105
3-(4-methylpiperazin-1-yl)-4-(phenylmethoxycarbonylamino)benzoic acid
CID 118536103
[4-fluoro-2-(phenylmethoxycarbonylamino)phenyl]boronic acid
CID 139269826
methyl 2-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)-4-(phenylmethoxycarbonylamino)thiophene-3-carboxylate
CID 67052259
benzyl N-[3-(trifluoromethyl)phenyl]carbamate
CID 5201332
benzyl N-(1-methyl-2-oxo-5-pyridin-4-yl-3-pyridinyl)carbamate
CID 117074356
[3,5-bis(trifluoromethyl)phenyl] 2-(phenylmethoxycarbonylamino)propanoate
CID 123792334
2-pentyl-6-(phenylmethoxycarbonylamino)benzoic acid
CID 19845780
benzyl N-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)carbamate
CID 70699902

Frequently Asked Questions

What is the IUPAC name of 2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-4-(phenylmethoxycarbonylamino)thiophene-3-carboxylic acid?
The IUPAC name of 2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-4-(phenylmethoxycarbonylamino)thiophene-3-carboxylic acid (CID 58191358) is 2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-4-(phenylmethoxycarbonylamino)thiophene-3-carboxylic acid.
What is the SMILES notation for 2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-4-(phenylmethoxycarbonylamino)thiophene-3-carboxylic acid?
The canonical SMILES for 2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-4-(phenylmethoxycarbonylamino)thiophene-3-carboxylic acid is Cn1nc(C(F)(F)F)cc1-c1scc(NC(=O)OCc2ccccc2)c1C(=O)O.
What is the InChIKey of 2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-4-(phenylmethoxycarbonylamino)thiophene-3-carboxylic acid?
The InChIKey is MVRMNTXLRROXHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N3O4S/c1-24-12(7-13(23-24)18(19,20)21)15-14(16(25)26)11(9-29-15)22-17(27)28-8-10-5-3-2-4-6-10/h2-7,9H,8H2,1H3,(H,22,27)(H,25,26).
What are the key properties of 2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-4-(phenylmethoxycarbonylamino)thiophene-3-carboxylic acid?
2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-4-(phenylmethoxycarbonylamino)thiophene-3-carboxylic acid has a molecular weight of 425.39 g/mol, XLogP of 4.61, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-4-(phenylmethoxycarbonylamino)thiophene-3-carboxylic acid is sourced from PubChem (CID 58191358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).