ethyl 2-[[3-carbamoyl-2-(4-fluorophenyl)-3,4-dihydropyrazole-5-carbonyl]amino]-4-cyclopropylthiophene-3-carboxylate

C21H21FN4O4S — CID 55572614

IUPACethyl 2-[[3-carbamoyl-2-(4-fluorophenyl)-3,4-dihydropyrazole-5-carbonyl]amino]-4-cyclopropylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(C2CC2)csc1NC(=O)C1=NN(c2ccc(F)cc2)C(C(N)=O)C1
InChIInChI=1S/C21H21FN4O4S/c1-2-30-21(29)17-14(11-3-4-11)10-31-20(17)24-19(28)15-9-16(18(23)27)26(25-15)13-7-5-12(22)6-8-13/h5-8,10-11,16H,2-4,9H2,1H3,(H2,23,27)(H,24,28)
InChIKeyGCKRZJYQKKZBRP-UHFFFAOYSA-N
MW444.49 g/mol
LogP3.00
Rot. Bonds7

About ethyl 2-[[3-carbamoyl-2-(4-fluorophenyl)-3,4-dihydropyrazole-5-carbonyl]amino]-4-cyclopropylthiophene-3-carboxylate

ethyl 2-[[3-carbamoyl-2-(4-fluorophenyl)-3,4-dihydropyrazole-5-carbonyl]amino]-4-cyclopropylthiophene-3-carboxylate (PubChem CID 55572614) has the molecular formula C21H21FN4O4S and a molecular weight of 444.49 g/mol. Its IUPAC name is ethyl 2-[[3-carbamoyl-2-(4-fluorophenyl)-3,4-dihydropyrazole-5-carbonyl]amino]-4-cyclopropylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[3-carbamoyl-2-(4-fluorophenyl)-3,4-dihydropyrazole-5-carbonyl]amino]-4-cyclopropylthiophene-3-carboxylate
PubChem CID55572614
Molecular FormulaC21H21FN4O4S
Molecular Weight444.49 g/mol
Exact Mass444.13
IUPAC Nameethyl 2-[[3-carbamoyl-2-(4-fluorophenyl)-3,4-dihydropyrazole-5-carbonyl]amino]-4-cyclopropylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(C2CC2)csc1NC(=O)C1=NN(c2ccc(F)cc2)C(C(N)=O)C1
InChIInChI=1S/C21H21FN4O4S/c1-2-30-21(29)17-14(11-3-4-11)10-31-20(17)24-19(28)15-9-16(18(23)27)26(25-15)13-7-5-12(22)6-8-13/h5-8,10-11,16H,2-4,9H2,1H3,(H2,23,27)(H,24,28)
InChIKeyGCKRZJYQKKZBRP-UHFFFAOYSA-N
XLogP3.00
TPSA114.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.49
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-carbamoyl-2-(4-fluorophenyl)-3,4-dihydropyrazole-5-carbonyl]amino]-4-cyclopropylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[3-carbamoyl-2-(4-fluorophenyl)-3,4-dihydropyrazole-5-carbonyl]amino]-4-cyclopropylthiophene-3-carboxylate (CID 55572614) is ethyl 2-[[3-carbamoyl-2-(4-fluorophenyl)-3,4-dihydropyrazole-5-carbonyl]amino]-4-cyclopropylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[3-carbamoyl-2-(4-fluorophenyl)-3,4-dihydropyrazole-5-carbonyl]amino]-4-cyclopropylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[3-carbamoyl-2-(4-fluorophenyl)-3,4-dihydropyrazole-5-carbonyl]amino]-4-cyclopropylthiophene-3-carboxylate is CCOC(=O)c1c(C2CC2)csc1NC(=O)C1=NN(c2ccc(F)cc2)C(C(N)=O)C1.
What is the InChIKey of ethyl 2-[[3-carbamoyl-2-(4-fluorophenyl)-3,4-dihydropyrazole-5-carbonyl]amino]-4-cyclopropylthiophene-3-carboxylate?
The InChIKey is GCKRZJYQKKZBRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O4S/c1-2-30-21(29)17-14(11-3-4-11)10-31-20(17)24-19(28)15-9-16(18(23)27)26(25-15)13-7-5-12(22)6-8-13/h5-8,10-11,16H,2-4,9H2,1H3,(H2,23,27)(H,24,28).
What are the key properties of ethyl 2-[[3-carbamoyl-2-(4-fluorophenyl)-3,4-dihydropyrazole-5-carbonyl]amino]-4-cyclopropylthiophene-3-carboxylate?
ethyl 2-[[3-carbamoyl-2-(4-fluorophenyl)-3,4-dihydropyrazole-5-carbonyl]amino]-4-cyclopropylthiophene-3-carboxylate has a molecular weight of 444.49 g/mol, XLogP of 3.00, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-carbamoyl-2-(4-fluorophenyl)-3,4-dihydropyrazole-5-carbonyl]amino]-4-cyclopropylthiophene-3-carboxylate is sourced from PubChem (CID 55572614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).