methyl 3-[[1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carbonyl]amino]-2-hydroxybenzoate

C21H16FN3O4S — CID 56542996

IUPACmethyl 3-[[1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carbonyl]amino]-2-hydroxybenzoate
SMILESCOC(=O)c1cccc(NC(=O)c2cc3c(C)nn(-c4ccc(F)cc4)c3s2)c1O
InChIInChI=1S/C21H16FN3O4S/c1-11-15-10-17(30-20(15)25(24-11)13-8-6-12(22)7-9-13)19(27)23-16-5-3-4-14(18(16)26)21(28)29-2/h3-10,26H,1-2H3,(H,23,27)
InChIKeyFMMVYXKQUKMNRL-UHFFFAOYSA-N
MW425.44 g/mol
LogP4.28
Rot. Bonds4

About methyl 3-[[1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carbonyl]amino]-2-hydroxybenzoate

methyl 3-[[1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carbonyl]amino]-2-hydroxybenzoate (PubChem CID 56542996) has the molecular formula C21H16FN3O4S and a molecular weight of 425.44 g/mol. Its IUPAC name is methyl 3-[[1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carbonyl]amino]-2-hydroxybenzoate.

Molecular Properties

Compound Namemethyl 3-[[1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carbonyl]amino]-2-hydroxybenzoate
PubChem CID56542996
Molecular FormulaC21H16FN3O4S
Molecular Weight425.44 g/mol
Exact Mass425.08
IUPAC Namemethyl 3-[[1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carbonyl]amino]-2-hydroxybenzoate
SMILESCOC(=O)c1cccc(NC(=O)c2cc3c(C)nn(-c4ccc(F)cc4)c3s2)c1O
InChIInChI=1S/C21H16FN3O4S/c1-11-15-10-17(30-20(15)25(24-11)13-8-6-12(22)7-9-13)19(27)23-16-5-3-4-14(18(16)26)21(28)29-2/h3-10,26H,1-2H3,(H,23,27)
InChIKeyFMMVYXKQUKMNRL-UHFFFAOYSA-N
XLogP4.28
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.44
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

N-(3-fluorophenyl)-1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 53008862
N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 16575164
1-(4-fluorophenyl)-3-methyl-N-pyridin-2-ylthieno[3,2-d]pyrazole-5-carboxamide
CID 18107121
methyl 2-[[1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carbonyl]amino]acetate
CID 27682291
1-(4-fluorophenyl)-N-(6-methoxy-3-pyridinyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 3582348
1-(4-bromophenyl)-N-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 3882124
N-(2-methoxyphenyl)-3-methyl-1-(3-methylphenyl)thieno[3,2-d]pyrazole-5-carboxamide
CID 3350386
N-(4-carbamoylphenyl)-1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 8885373
1-(4-fluorophenyl)-N-(2-hydroxyethyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 78794561
N-(2-ethylphenyl)-3-methyl-1-(4-methylphenyl)thieno[3,2-d]pyrazole-5-carboxamide
CID 2006111
1-(4-fluorophenyl)-N-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 46636549
[2-(2-ethylanilino)-2-oxoethyl] 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 16530093

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carbonyl]amino]-2-hydroxybenzoate?
The IUPAC name of methyl 3-[[1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carbonyl]amino]-2-hydroxybenzoate (CID 56542996) is methyl 3-[[1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carbonyl]amino]-2-hydroxybenzoate.
What is the SMILES notation for methyl 3-[[1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carbonyl]amino]-2-hydroxybenzoate?
The canonical SMILES for methyl 3-[[1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carbonyl]amino]-2-hydroxybenzoate is COC(=O)c1cccc(NC(=O)c2cc3c(C)nn(-c4ccc(F)cc4)c3s2)c1O.
What is the InChIKey of methyl 3-[[1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carbonyl]amino]-2-hydroxybenzoate?
The InChIKey is FMMVYXKQUKMNRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN3O4S/c1-11-15-10-17(30-20(15)25(24-11)13-8-6-12(22)7-9-13)19(27)23-16-5-3-4-14(18(16)26)21(28)29-2/h3-10,26H,1-2H3,(H,23,27).
What are the key properties of methyl 3-[[1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carbonyl]amino]-2-hydroxybenzoate?
methyl 3-[[1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carbonyl]amino]-2-hydroxybenzoate has a molecular weight of 425.44 g/mol, XLogP of 4.28, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carbonyl]amino]-2-hydroxybenzoate is sourced from PubChem (CID 56542996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).