4-amino-1-[4-(4-bromo-1-methylpyrazol-5-yl)-5-chlorothiophen-2-yl]-3-(2-chlorophenyl)butan-1-one

C18H16BrCl2N3OS — CID 161460180

IUPAC4-amino-1-[4-(4-bromo-1-methylpyrazol-5-yl)-5-chlorothiophen-2-yl]-3-(2-chlorophenyl)butan-1-one
SMILESCn1ncc(Br)c1-c1cc(C(=O)CC(CN)c2ccccc2Cl)sc1Cl
InChIInChI=1S/C18H16BrCl2N3OS/c1-24-17(13(19)9-23-24)12-7-16(26-18(12)21)15(25)6-10(8-22)11-4-2-3-5-14(11)20/h2-5,7,9-10H,6,8,22H2,1H3
InChIKeyWBRRGVHPKNCKEQ-UHFFFAOYSA-N
MW473.22 g/mol
LogP5.53
Rot. Bonds6

About 4-amino-1-[4-(4-bromo-1-methylpyrazol-5-yl)-5-chlorothiophen-2-yl]-3-(2-chlorophenyl)butan-1-one

4-amino-1-[4-(4-bromo-1-methylpyrazol-5-yl)-5-chlorothiophen-2-yl]-3-(2-chlorophenyl)butan-1-one (PubChem CID 161460180) has the molecular formula C18H16BrCl2N3OS and a molecular weight of 473.22 g/mol. Its IUPAC name is 4-amino-1-[4-(4-bromo-1-methylpyrazol-5-yl)-5-chlorothiophen-2-yl]-3-(2-chlorophenyl)butan-1-one.

Molecular Properties

Compound Name4-amino-1-[4-(4-bromo-1-methylpyrazol-5-yl)-5-chlorothiophen-2-yl]-3-(2-chlorophenyl)butan-1-one
PubChem CID161460180
Molecular FormulaC18H16BrCl2N3OS
Molecular Weight473.22 g/mol
Exact Mass470.96
IUPAC Name4-amino-1-[4-(4-bromo-1-methylpyrazol-5-yl)-5-chlorothiophen-2-yl]-3-(2-chlorophenyl)butan-1-one
SMILESCn1ncc(Br)c1-c1cc(C(=O)CC(CN)c2ccccc2Cl)sc1Cl
InChIInChI=1S/C18H16BrCl2N3OS/c1-24-17(13(19)9-23-24)12-7-16(26-18(12)21)15(25)6-10(8-22)11-4-2-3-5-14(11)20/h2-5,7,9-10H,6,8,22H2,1H3
InChIKeyWBRRGVHPKNCKEQ-UHFFFAOYSA-N
XLogP5.53
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.22
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[4-(4-bromo-1-methylpyrazol-5-yl)-5-chlorothiophen-2-yl]-3-(2-chlorophenyl)butan-1-one?
The IUPAC name of 4-amino-1-[4-(4-bromo-1-methylpyrazol-5-yl)-5-chlorothiophen-2-yl]-3-(2-chlorophenyl)butan-1-one (CID 161460180) is 4-amino-1-[4-(4-bromo-1-methylpyrazol-5-yl)-5-chlorothiophen-2-yl]-3-(2-chlorophenyl)butan-1-one.
What is the SMILES notation for 4-amino-1-[4-(4-bromo-1-methylpyrazol-5-yl)-5-chlorothiophen-2-yl]-3-(2-chlorophenyl)butan-1-one?
The canonical SMILES for 4-amino-1-[4-(4-bromo-1-methylpyrazol-5-yl)-5-chlorothiophen-2-yl]-3-(2-chlorophenyl)butan-1-one is Cn1ncc(Br)c1-c1cc(C(=O)CC(CN)c2ccccc2Cl)sc1Cl.
What is the InChIKey of 4-amino-1-[4-(4-bromo-1-methylpyrazol-5-yl)-5-chlorothiophen-2-yl]-3-(2-chlorophenyl)butan-1-one?
The InChIKey is WBRRGVHPKNCKEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrCl2N3OS/c1-24-17(13(19)9-23-24)12-7-16(26-18(12)21)15(25)6-10(8-22)11-4-2-3-5-14(11)20/h2-5,7,9-10H,6,8,22H2,1H3.
What are the key properties of 4-amino-1-[4-(4-bromo-1-methylpyrazol-5-yl)-5-chlorothiophen-2-yl]-3-(2-chlorophenyl)butan-1-one?
4-amino-1-[4-(4-bromo-1-methylpyrazol-5-yl)-5-chlorothiophen-2-yl]-3-(2-chlorophenyl)butan-1-one has a molecular weight of 473.22 g/mol, XLogP of 5.53, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[4-(4-bromo-1-methylpyrazol-5-yl)-5-chlorothiophen-2-yl]-3-(2-chlorophenyl)butan-1-one is sourced from PubChem (CID 161460180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).