1-(2,4-dichlorophenyl)-4-methyl-N-(1-phenylethyl)-5-thiophen-2-ylpyrazole-3-carboxamide

C23H19Cl2N3OS — CID 16725468

IUPAC1-(2,4-dichlorophenyl)-4-methyl-N-(1-phenylethyl)-5-thiophen-2-ylpyrazole-3-carboxamide
SMILESCc1c(C(=O)NC(C)c2ccccc2)nn(-c2ccc(Cl)cc2Cl)c1-c1cccs1
InChIInChI=1S/C23H19Cl2N3OS/c1-14-21(23(29)26-15(2)16-7-4-3-5-8-16)27-28(22(14)20-9-6-12-30-20)19-11-10-17(24)13-18(19)25/h3-13,15H,1-2H3,(H,26,29)
InChIKeyUXMOTHVUVARPSJ-UHFFFAOYSA-N
MW456.40 g/mol
LogP6.71
Rot. Bonds5

About 1-(2,4-dichlorophenyl)-4-methyl-N-(1-phenylethyl)-5-thiophen-2-ylpyrazole-3-carboxamide

1-(2,4-dichlorophenyl)-4-methyl-N-(1-phenylethyl)-5-thiophen-2-ylpyrazole-3-carboxamide (PubChem CID 16725468) has the molecular formula C23H19Cl2N3OS and a molecular weight of 456.40 g/mol. Its IUPAC name is 1-(2,4-dichlorophenyl)-4-methyl-N-(1-phenylethyl)-5-thiophen-2-ylpyrazole-3-carboxamide.

Molecular Properties

Compound Name1-(2,4-dichlorophenyl)-4-methyl-N-(1-phenylethyl)-5-thiophen-2-ylpyrazole-3-carboxamide
PubChem CID16725468
Molecular FormulaC23H19Cl2N3OS
Molecular Weight456.40 g/mol
Exact Mass455.06
IUPAC Name1-(2,4-dichlorophenyl)-4-methyl-N-(1-phenylethyl)-5-thiophen-2-ylpyrazole-3-carboxamide
SMILESCc1c(C(=O)NC(C)c2ccccc2)nn(-c2ccc(Cl)cc2Cl)c1-c1cccs1
InChIInChI=1S/C23H19Cl2N3OS/c1-14-21(23(29)26-15(2)16-7-4-3-5-8-16)27-28(22(14)20-9-6-12-30-20)19-11-10-17(24)13-18(19)25/h3-13,15H,1-2H3,(H,26,29)
InChIKeyUXMOTHVUVARPSJ-UHFFFAOYSA-N
XLogP6.71
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.40
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(5-chlorothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-methyl-N-[(1S)-1-phenylethyl]pyrazole-3-carboxamide
CID 58880344
5-(4-bromothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-methyl-N-[(1R)-1-phenylethyl]pyrazole-3-carboxamide
CID 58880315
N-[(1R)-1-cyclohexylethyl]-1-(2,4-dichlorophenyl)-4-methyl-5-thiophen-2-ylpyrazole-3-carboxamide
CID 58880339
(7Z)-1-(2,4-dichlorophenyl)-N-(1-phenylethyl)-7-(thiophen-2-ylmethylidene)-4H-pyrano[3,4-d]pyrazole-3-carboxamide
CID 15982389
5-[1-(4-chlorophenyl)prop-1-en-2-yl]-1-(2,4-dichlorophenyl)-4-methyl-N-[(1S)-1-phenylethyl]pyrazole-3-carboxamide
CID 67158423
N-(2-amino-2-oxo-1-phenylethyl)-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide
CID 25262560
(7E)-7-[(4-chlorophenyl)methylidene]-1-(2,4-dichlorophenyl)-N-[(1S)-1-phenylethyl]-5,6-dihydro-4H-indazole-3-carboxamide
CID 59836455
1-(4-chlorophenyl)-N-[(1S)-1-phenylethyl]-3-thiophen-2-ylpyrazole-5-carboxamide
CID 7414159
(7Z)-7-[(5-chlorofuran-2-yl)methylidene]-1-(2,4-dichlorophenyl)-N-[(1R)-1-phenylethyl]-4H-pyrano[3,4-d]pyrazole-3-carboxamide
CID 15983166
(7Z)-7-[(5-chlorofuran-2-yl)methylidene]-1-(2,4-dichlorophenyl)-N-[(1S)-1-phenylethyl]-4H-pyrano[3,4-d]pyrazole-3-carboxamide
CID 58916357
methyl (7E)-1-(2,4-dichlorophenyl)-7-[(4-methoxyphenyl)methylidene]-3-[[(1R)-1-phenylethyl]carbamoyl]-4,6-dihydropyrazolo[4,5-c]pyridine-5-carboxylate
CID 58629552
1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-5-formyl-N-[(1R)-1-phenylethyl]-4,6-dihydropyrazolo[4,5-c]pyridine-3-carboxamide
CID 91338731

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dichlorophenyl)-4-methyl-N-(1-phenylethyl)-5-thiophen-2-ylpyrazole-3-carboxamide?
The IUPAC name of 1-(2,4-dichlorophenyl)-4-methyl-N-(1-phenylethyl)-5-thiophen-2-ylpyrazole-3-carboxamide (CID 16725468) is 1-(2,4-dichlorophenyl)-4-methyl-N-(1-phenylethyl)-5-thiophen-2-ylpyrazole-3-carboxamide.
What is the SMILES notation for 1-(2,4-dichlorophenyl)-4-methyl-N-(1-phenylethyl)-5-thiophen-2-ylpyrazole-3-carboxamide?
The canonical SMILES for 1-(2,4-dichlorophenyl)-4-methyl-N-(1-phenylethyl)-5-thiophen-2-ylpyrazole-3-carboxamide is Cc1c(C(=O)NC(C)c2ccccc2)nn(-c2ccc(Cl)cc2Cl)c1-c1cccs1.
What is the InChIKey of 1-(2,4-dichlorophenyl)-4-methyl-N-(1-phenylethyl)-5-thiophen-2-ylpyrazole-3-carboxamide?
The InChIKey is UXMOTHVUVARPSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19Cl2N3OS/c1-14-21(23(29)26-15(2)16-7-4-3-5-8-16)27-28(22(14)20-9-6-12-30-20)19-11-10-17(24)13-18(19)25/h3-13,15H,1-2H3,(H,26,29).
What are the key properties of 1-(2,4-dichlorophenyl)-4-methyl-N-(1-phenylethyl)-5-thiophen-2-ylpyrazole-3-carboxamide?
1-(2,4-dichlorophenyl)-4-methyl-N-(1-phenylethyl)-5-thiophen-2-ylpyrazole-3-carboxamide has a molecular weight of 456.40 g/mol, XLogP of 6.71, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dichlorophenyl)-4-methyl-N-(1-phenylethyl)-5-thiophen-2-ylpyrazole-3-carboxamide is sourced from PubChem (CID 16725468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).