methyl 3-[(3-methyl-1-phenyl-5-pyrrol-1-ylpyrazole-4-carbonyl)amino]thiophene-2-carboxylate

C21H18N4O3S — CID 20892702

IUPACmethyl 3-[(3-methyl-1-phenyl-5-pyrrol-1-ylpyrazole-4-carbonyl)amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)c1c(C)nn(-c2ccccc2)c1-n1cccc1
InChIInChI=1S/C21H18N4O3S/c1-14-17(19(26)22-16-10-13-29-18(16)21(27)28-2)20(24-11-6-7-12-24)25(23-14)15-8-4-3-5-9-15/h3-13H,1-2H3,(H,22,26)
InChIKeyBXXJCPNQBBZMJO-UHFFFAOYSA-N
MW406.47 g/mol
LogP4.07
Rot. Bonds5

About methyl 3-[(3-methyl-1-phenyl-5-pyrrol-1-ylpyrazole-4-carbonyl)amino]thiophene-2-carboxylate

methyl 3-[(3-methyl-1-phenyl-5-pyrrol-1-ylpyrazole-4-carbonyl)amino]thiophene-2-carboxylate (PubChem CID 20892702) has the molecular formula C21H18N4O3S and a molecular weight of 406.47 g/mol. Its IUPAC name is methyl 3-[(3-methyl-1-phenyl-5-pyrrol-1-ylpyrazole-4-carbonyl)amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(3-methyl-1-phenyl-5-pyrrol-1-ylpyrazole-4-carbonyl)amino]thiophene-2-carboxylate
PubChem CID20892702
Molecular FormulaC21H18N4O3S
Molecular Weight406.47 g/mol
Exact Mass406.11
IUPAC Namemethyl 3-[(3-methyl-1-phenyl-5-pyrrol-1-ylpyrazole-4-carbonyl)amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)c1c(C)nn(-c2ccccc2)c1-n1cccc1
InChIInChI=1S/C21H18N4O3S/c1-14-17(19(26)22-16-10-13-29-18(16)21(27)28-2)20(24-11-6-7-12-24)25(23-14)15-8-4-3-5-9-15/h3-13H,1-2H3,(H,22,26)
InChIKeyBXXJCPNQBBZMJO-UHFFFAOYSA-N
XLogP4.07
TPSA78.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.47
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 5-[({[4-ethyl-5-(2-thienyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]-1-phenyl-1H-pyrazole-4-carboxylate
CID 2816323
Methyl 3-[4-[[6-(methylamino)-3-(6-piperazin-1-yl-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]triazol-1-yl]thiophene-2-carboxylate
CID 145978300
Methyl 3-{[(2,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)carbonyl]amino}-2-thiophenecarboxylate
CID 2768085
1-(4-Fluorophenyl)-3-methyl-5-(1H-pyrrol-1-YL)-N-[2-(thiophen-2-YL)ethyl]-1H-pyrazole-4-carboxamide
CID 20915488
3-[3-(1-Benzyl-1H-pyrazol-3-yl)-ureido]-5-tert-butyl-thiophene-2-carboxylic acid methyl ester
CID 44326530
Methyl 5-tert-butyl-3-[(2-phenylpyrazol-3-yl)carbamoylamino]thiophene-2-carboxylate
CID 44326831
Methyl 5-tert-butyl-3-[(1-phenylpyrazol-3-yl)carbamoylamino]thiophene-2-carboxylate
CID 44326844
ethyl 1-phenyl-5-[({[5-(2-thienyl)-1,3,4-oxadiazol-2-yl]sulfanyl}acetyl)amino]-1H-pyrazole-4-carboxylate
CID 2816324
Methyl 3-{[2-(pyridin-4-YL)-4H,5H,6H,7H,8H-pyrazolo[1,5-A][1,4]diazepine-5-carbonyl]amino}thiophene-2-carboxylate
CID 53165201
methyl 4-((2-(6-(thiophen-2-yl)-1H-imidazo[1,2-b]pyrazol-1-yl)ethyl)carbamoyl)benzoate
CID 76148397
1-(4-fluorophenyl)-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-5-pyrrol-1-ylpyrazole-4-carboxamide
CID 136116597
Methyl 2-[[5-(2-methylpropyl)-1-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrazol-3-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylate
CID 176669924

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3-methyl-1-phenyl-5-pyrrol-1-ylpyrazole-4-carbonyl)amino]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[(3-methyl-1-phenyl-5-pyrrol-1-ylpyrazole-4-carbonyl)amino]thiophene-2-carboxylate (CID 20892702) is methyl 3-[(3-methyl-1-phenyl-5-pyrrol-1-ylpyrazole-4-carbonyl)amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[(3-methyl-1-phenyl-5-pyrrol-1-ylpyrazole-4-carbonyl)amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[(3-methyl-1-phenyl-5-pyrrol-1-ylpyrazole-4-carbonyl)amino]thiophene-2-carboxylate is COC(=O)c1sccc1NC(=O)c1c(C)nn(-c2ccccc2)c1-n1cccc1.
What is the InChIKey of methyl 3-[(3-methyl-1-phenyl-5-pyrrol-1-ylpyrazole-4-carbonyl)amino]thiophene-2-carboxylate?
The InChIKey is BXXJCPNQBBZMJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O3S/c1-14-17(19(26)22-16-10-13-29-18(16)21(27)28-2)20(24-11-6-7-12-24)25(23-14)15-8-4-3-5-9-15/h3-13H,1-2H3,(H,22,26).
What are the key properties of methyl 3-[(3-methyl-1-phenyl-5-pyrrol-1-ylpyrazole-4-carbonyl)amino]thiophene-2-carboxylate?
methyl 3-[(3-methyl-1-phenyl-5-pyrrol-1-ylpyrazole-4-carbonyl)amino]thiophene-2-carboxylate has a molecular weight of 406.47 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3-methyl-1-phenyl-5-pyrrol-1-ylpyrazole-4-carbonyl)amino]thiophene-2-carboxylate is sourced from PubChem (CID 20892702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).