1-benzoyl-5-(5-chloro-1,3-dimethylpyrazol-4-yl)-3-(4-chlorophenyl)-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide

C28H24Cl2N4O3S — CID 23847205

IUPAC1-benzoyl-5-(5-chloro-1,3-dimethylpyrazol-4-yl)-3-(4-chlorophenyl)-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
SMILESCc1nn(C)c(Cl)c1C1C(C(=O)c2cccs2)C(c2ccc(Cl)cc2)C(C(N)=O)N1C(=O)c1ccccc1
InChIInChI=1S/C28H24Cl2N4O3S/c1-15-20(26(30)33(2)32-15)23-22(25(35)19-9-6-14-38-19)21(16-10-12-18(29)13-11-16)24(27(31)36)34(23)28(37)17-7-4-3-5-8-17/h3-14,21-24H,1-2H3,(H2,31,36)
InChIKeyBBOOXOIZZDODBK-UHFFFAOYSA-N
MW567.50 g/mol
LogP5.43
Rot. Bonds6

About 1-benzoyl-5-(5-chloro-1,3-dimethylpyrazol-4-yl)-3-(4-chlorophenyl)-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide

1-benzoyl-5-(5-chloro-1,3-dimethylpyrazol-4-yl)-3-(4-chlorophenyl)-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide (PubChem CID 23847205) has the molecular formula C28H24Cl2N4O3S and a molecular weight of 567.50 g/mol. Its IUPAC name is 1-benzoyl-5-(5-chloro-1,3-dimethylpyrazol-4-yl)-3-(4-chlorophenyl)-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-benzoyl-5-(5-chloro-1,3-dimethylpyrazol-4-yl)-3-(4-chlorophenyl)-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
PubChem CID23847205
Molecular FormulaC28H24Cl2N4O3S
Molecular Weight567.50 g/mol
Exact Mass566.09
IUPAC Name1-benzoyl-5-(5-chloro-1,3-dimethylpyrazol-4-yl)-3-(4-chlorophenyl)-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
SMILESCc1nn(C)c(Cl)c1C1C(C(=O)c2cccs2)C(c2ccc(Cl)cc2)C(C(N)=O)N1C(=O)c1ccccc1
InChIInChI=1S/C28H24Cl2N4O3S/c1-15-20(26(30)33(2)32-15)23-22(25(35)19-9-6-14-38-19)21(16-10-12-18(29)13-11-16)24(27(31)36)34(23)28(37)17-7-4-3-5-8-17/h3-14,21-24H,1-2H3,(H2,31,36)
InChIKeyBBOOXOIZZDODBK-UHFFFAOYSA-N
XLogP5.43
TPSA98.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.50
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-benzoyl-5-(5-chloro-1,3-dimethylpyrazol-4-yl)-3-(4-chlorophenyl)-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide?
The IUPAC name of 1-benzoyl-5-(5-chloro-1,3-dimethylpyrazol-4-yl)-3-(4-chlorophenyl)-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide (CID 23847205) is 1-benzoyl-5-(5-chloro-1,3-dimethylpyrazol-4-yl)-3-(4-chlorophenyl)-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-benzoyl-5-(5-chloro-1,3-dimethylpyrazol-4-yl)-3-(4-chlorophenyl)-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide?
The canonical SMILES for 1-benzoyl-5-(5-chloro-1,3-dimethylpyrazol-4-yl)-3-(4-chlorophenyl)-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide is Cc1nn(C)c(Cl)c1C1C(C(=O)c2cccs2)C(c2ccc(Cl)cc2)C(C(N)=O)N1C(=O)c1ccccc1.
What is the InChIKey of 1-benzoyl-5-(5-chloro-1,3-dimethylpyrazol-4-yl)-3-(4-chlorophenyl)-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide?
The InChIKey is BBOOXOIZZDODBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24Cl2N4O3S/c1-15-20(26(30)33(2)32-15)23-22(25(35)19-9-6-14-38-19)21(16-10-12-18(29)13-11-16)24(27(31)36)34(23)28(37)17-7-4-3-5-8-17/h3-14,21-24H,1-2H3,(H2,31,36).
What are the key properties of 1-benzoyl-5-(5-chloro-1,3-dimethylpyrazol-4-yl)-3-(4-chlorophenyl)-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide?
1-benzoyl-5-(5-chloro-1,3-dimethylpyrazol-4-yl)-3-(4-chlorophenyl)-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide has a molecular weight of 567.50 g/mol, XLogP of 5.43, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzoyl-5-(5-chloro-1,3-dimethylpyrazol-4-yl)-3-(4-chlorophenyl)-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 23847205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).