1-(2,4-dichlorophenyl)-N-hexyl-5-(5-hex-1-ynylthiophen-2-yl)-4-methylpyrazole-3-carboxamide

C27H31Cl2N3OS — CID 25053145

IUPAC1-(2,4-dichlorophenyl)-N-hexyl-5-(5-hex-1-ynylthiophen-2-yl)-4-methylpyrazole-3-carboxamide
SMILESCCCCC#Cc1ccc(-c2c(C)c(C(=O)NCCCCCC)nn2-c2ccc(Cl)cc2Cl)s1
InChIInChI=1S/C27H31Cl2N3OS/c1-4-6-8-10-12-21-14-16-24(34-21)26-19(3)25(27(33)30-17-11-9-7-5-2)31-32(26)23-15-13-20(28)18-22(23)29/h13-16,18H,4-9,11,17H2,1-3H3,(H,30,33)
InChIKeyZEHUYBWWQFCQPB-UHFFFAOYSA-N
MW516.54 g/mol
LogP8.07
Rot. Bonds10

About 1-(2,4-dichlorophenyl)-N-hexyl-5-(5-hex-1-ynylthiophen-2-yl)-4-methylpyrazole-3-carboxamide

1-(2,4-dichlorophenyl)-N-hexyl-5-(5-hex-1-ynylthiophen-2-yl)-4-methylpyrazole-3-carboxamide (PubChem CID 25053145) has the molecular formula C27H31Cl2N3OS and a molecular weight of 516.54 g/mol. Its IUPAC name is 1-(2,4-dichlorophenyl)-N-hexyl-5-(5-hex-1-ynylthiophen-2-yl)-4-methylpyrazole-3-carboxamide.

Molecular Properties

Compound Name1-(2,4-dichlorophenyl)-N-hexyl-5-(5-hex-1-ynylthiophen-2-yl)-4-methylpyrazole-3-carboxamide
PubChem CID25053145
Molecular FormulaC27H31Cl2N3OS
Molecular Weight516.54 g/mol
Exact Mass515.16
IUPAC Name1-(2,4-dichlorophenyl)-N-hexyl-5-(5-hex-1-ynylthiophen-2-yl)-4-methylpyrazole-3-carboxamide
SMILESCCCCC#Cc1ccc(-c2c(C)c(C(=O)NCCCCCC)nn2-c2ccc(Cl)cc2Cl)s1
InChIInChI=1S/C27H31Cl2N3OS/c1-4-6-8-10-12-21-14-16-24(34-21)26-19(3)25(27(33)30-17-11-9-7-5-2)31-32(26)23-15-13-20(28)18-22(23)29/h13-16,18H,4-9,11,17H2,1-3H3,(H,30,33)
InChIKeyZEHUYBWWQFCQPB-UHFFFAOYSA-N
XLogP8.07
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.54
LogP ≤ 58.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dichlorophenyl)-N-hexyl-5-(5-hex-1-ynylthiophen-2-yl)-4-methylpyrazole-3-carboxamide?
The IUPAC name of 1-(2,4-dichlorophenyl)-N-hexyl-5-(5-hex-1-ynylthiophen-2-yl)-4-methylpyrazole-3-carboxamide (CID 25053145) is 1-(2,4-dichlorophenyl)-N-hexyl-5-(5-hex-1-ynylthiophen-2-yl)-4-methylpyrazole-3-carboxamide.
What is the SMILES notation for 1-(2,4-dichlorophenyl)-N-hexyl-5-(5-hex-1-ynylthiophen-2-yl)-4-methylpyrazole-3-carboxamide?
The canonical SMILES for 1-(2,4-dichlorophenyl)-N-hexyl-5-(5-hex-1-ynylthiophen-2-yl)-4-methylpyrazole-3-carboxamide is CCCCC#Cc1ccc(-c2c(C)c(C(=O)NCCCCCC)nn2-c2ccc(Cl)cc2Cl)s1.
What is the InChIKey of 1-(2,4-dichlorophenyl)-N-hexyl-5-(5-hex-1-ynylthiophen-2-yl)-4-methylpyrazole-3-carboxamide?
The InChIKey is ZEHUYBWWQFCQPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31Cl2N3OS/c1-4-6-8-10-12-21-14-16-24(34-21)26-19(3)25(27(33)30-17-11-9-7-5-2)31-32(26)23-15-13-20(28)18-22(23)29/h13-16,18H,4-9,11,17H2,1-3H3,(H,30,33).
What are the key properties of 1-(2,4-dichlorophenyl)-N-hexyl-5-(5-hex-1-ynylthiophen-2-yl)-4-methylpyrazole-3-carboxamide?
1-(2,4-dichlorophenyl)-N-hexyl-5-(5-hex-1-ynylthiophen-2-yl)-4-methylpyrazole-3-carboxamide has a molecular weight of 516.54 g/mol, XLogP of 8.07, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dichlorophenyl)-N-hexyl-5-(5-hex-1-ynylthiophen-2-yl)-4-methylpyrazole-3-carboxamide is sourced from PubChem (CID 25053145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).