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

C25H27Cl2N3OS — CID 25052923

IUPACN-butyl-1-(2,4-dichlorophenyl)-5-(5-hex-1-ynylthiophen-2-yl)-4-methylpyrazole-3-carboxamide
SMILESCCCCC#Cc1ccc(-c2c(C)c(C(=O)NCCCC)nn2-c2ccc(Cl)cc2Cl)s1
InChIInChI=1S/C25H27Cl2N3OS/c1-4-6-8-9-10-19-12-14-22(32-19)24-17(3)23(25(31)28-15-7-5-2)29-30(24)21-13-11-18(26)16-20(21)27/h11-14,16H,4-8,15H2,1-3H3,(H,28,31)
InChIKeyRYCHPZDRERWDKZ-UHFFFAOYSA-N
MW488.48 g/mol
LogP7.29
Rot. Bonds8

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

N-butyl-1-(2,4-dichlorophenyl)-5-(5-hex-1-ynylthiophen-2-yl)-4-methylpyrazole-3-carboxamide (PubChem CID 25052923) has the molecular formula C25H27Cl2N3OS and a molecular weight of 488.48 g/mol. Its IUPAC name is N-butyl-1-(2,4-dichlorophenyl)-5-(5-hex-1-ynylthiophen-2-yl)-4-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-butyl-1-(2,4-dichlorophenyl)-5-(5-hex-1-ynylthiophen-2-yl)-4-methylpyrazole-3-carboxamide
PubChem CID25052923
Molecular FormulaC25H27Cl2N3OS
Molecular Weight488.48 g/mol
Exact Mass487.13
IUPAC NameN-butyl-1-(2,4-dichlorophenyl)-5-(5-hex-1-ynylthiophen-2-yl)-4-methylpyrazole-3-carboxamide
SMILESCCCCC#Cc1ccc(-c2c(C)c(C(=O)NCCCC)nn2-c2ccc(Cl)cc2Cl)s1
InChIInChI=1S/C25H27Cl2N3OS/c1-4-6-8-9-10-19-12-14-22(32-19)24-17(3)23(25(31)28-15-7-5-2)29-30(24)21-13-11-18(26)16-20(21)27/h11-14,16H,4-8,15H2,1-3H3,(H,28,31)
InChIKeyRYCHPZDRERWDKZ-UHFFFAOYSA-N
XLogP7.29
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.48
LogP ≤ 57.29
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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Related Compounds

5-(4-Chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-n-pentyl-1H-pyrazole-3-carboxamide
CID 9868408
Pyrazole derivative 20
CID 24857045
TM-38837
CID 49779607
5-(4-Chloro-phenyl)-1-(2,4-dichloro-phenyl)-4-methyl-1H-pyrazole-3-carboxylic acid heptylamide
CID 9869701
5-(4-Chloro-phenyl)-1-(2,4-dichloro-phenyl)-4-methyl-1H-pyrazole-3-carboxylic acid propylamide
CID 10113020
5-(4-Chloro-phenyl)-1-(2,4-dichloro-phenyl)-4-methyl-1H-pyrazole-3-carboxylic acid cyclohexylamide
CID 10367110
5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-hexyl-4-methylpyrazole-3-carboxamide
CID 10972649
3-(2,4-dichlorophenyl)-10-methyl-N-piperidin-1-yl-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene-5-carboxamide
CID 11503249
5-(5-bromothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-ethyl-N-(piperidin-1-yl)-1H-pyrazole-3-carboxamide
CID 11504660
5-(5-chlorothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-methyl-N-(pyrrolidin-1-yl)-1H-pyrazole-3-carboxamide
CID 11510814
5-(5-Chlorothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-methyl-N-(piperidin-1-yl)-1H-pyrazole-3-carboxamide
CID 11583616
N-(azepan-1-yl)-5-(5-chlorothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-methyl-1H-pyrazole-3-carboxamide
CID 11591162

Frequently Asked Questions

What is the IUPAC name of N-butyl-1-(2,4-dichlorophenyl)-5-(5-hex-1-ynylthiophen-2-yl)-4-methylpyrazole-3-carboxamide?
The IUPAC name of N-butyl-1-(2,4-dichlorophenyl)-5-(5-hex-1-ynylthiophen-2-yl)-4-methylpyrazole-3-carboxamide (CID 25052923) is N-butyl-1-(2,4-dichlorophenyl)-5-(5-hex-1-ynylthiophen-2-yl)-4-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-butyl-1-(2,4-dichlorophenyl)-5-(5-hex-1-ynylthiophen-2-yl)-4-methylpyrazole-3-carboxamide?
The canonical SMILES for N-butyl-1-(2,4-dichlorophenyl)-5-(5-hex-1-ynylthiophen-2-yl)-4-methylpyrazole-3-carboxamide is CCCCC#Cc1ccc(-c2c(C)c(C(=O)NCCCC)nn2-c2ccc(Cl)cc2Cl)s1.
What is the InChIKey of N-butyl-1-(2,4-dichlorophenyl)-5-(5-hex-1-ynylthiophen-2-yl)-4-methylpyrazole-3-carboxamide?
The InChIKey is RYCHPZDRERWDKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27Cl2N3OS/c1-4-6-8-9-10-19-12-14-22(32-19)24-17(3)23(25(31)28-15-7-5-2)29-30(24)21-13-11-18(26)16-20(21)27/h11-14,16H,4-8,15H2,1-3H3,(H,28,31).
What are the key properties of N-butyl-1-(2,4-dichlorophenyl)-5-(5-hex-1-ynylthiophen-2-yl)-4-methylpyrazole-3-carboxamide?
N-butyl-1-(2,4-dichlorophenyl)-5-(5-hex-1-ynylthiophen-2-yl)-4-methylpyrazole-3-carboxamide has a molecular weight of 488.48 g/mol, XLogP of 7.29, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-1-(2,4-dichlorophenyl)-5-(5-hex-1-ynylthiophen-2-yl)-4-methylpyrazole-3-carboxamide is sourced from PubChem (CID 25052923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).