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

C27H29Cl2N3OS — CID 25052924

IUPACN-cyclohexyl-1-(2,4-dichlorophenyl)-5-(5-hex-1-ynylthiophen-2-yl)-4-methylpyrazole-3-carboxamide
SMILESCCCCC#Cc1ccc(-c2c(C)c(C(=O)NC3CCCCC3)nn2-c2ccc(Cl)cc2Cl)s1
InChIInChI=1S/C27H29Cl2N3OS/c1-3-4-5-9-12-21-14-16-24(34-21)26-18(2)25(27(33)30-20-10-7-6-8-11-20)31-32(26)23-15-13-19(28)17-22(23)29/h13-17,20H,3-8,10-11H2,1-2H3,(H,30,33)
InChIKeyINWIVGQRMMWWQD-UHFFFAOYSA-N
MW514.52 g/mol
LogP7.82
Rot. Bonds6

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

N-cyclohexyl-1-(2,4-dichlorophenyl)-5-(5-hex-1-ynylthiophen-2-yl)-4-methylpyrazole-3-carboxamide (PubChem CID 25052924) has the molecular formula C27H29Cl2N3OS and a molecular weight of 514.52 g/mol. Its IUPAC name is N-cyclohexyl-1-(2,4-dichlorophenyl)-5-(5-hex-1-ynylthiophen-2-yl)-4-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-cyclohexyl-1-(2,4-dichlorophenyl)-5-(5-hex-1-ynylthiophen-2-yl)-4-methylpyrazole-3-carboxamide
PubChem CID25052924
Molecular FormulaC27H29Cl2N3OS
Molecular Weight514.52 g/mol
Exact Mass513.14
IUPAC NameN-cyclohexyl-1-(2,4-dichlorophenyl)-5-(5-hex-1-ynylthiophen-2-yl)-4-methylpyrazole-3-carboxamide
SMILESCCCCC#Cc1ccc(-c2c(C)c(C(=O)NC3CCCCC3)nn2-c2ccc(Cl)cc2Cl)s1
InChIInChI=1S/C27H29Cl2N3OS/c1-3-4-5-9-12-21-14-16-24(34-21)26-18(2)25(27(33)30-20-10-7-6-8-11-20)31-32(26)23-15-13-19(28)17-22(23)29/h13-17,20H,3-8,10-11H2,1-2H3,(H,30,33)
InChIKeyINWIVGQRMMWWQD-UHFFFAOYSA-N
XLogP7.82
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.52
LogP ≤ 57.82
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 N-cyclohexyl-1-(2,4-dichlorophenyl)-5-(5-hex-1-ynylthiophen-2-yl)-4-methylpyrazole-3-carboxamide?
The IUPAC name of N-cyclohexyl-1-(2,4-dichlorophenyl)-5-(5-hex-1-ynylthiophen-2-yl)-4-methylpyrazole-3-carboxamide (CID 25052924) is N-cyclohexyl-1-(2,4-dichlorophenyl)-5-(5-hex-1-ynylthiophen-2-yl)-4-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-cyclohexyl-1-(2,4-dichlorophenyl)-5-(5-hex-1-ynylthiophen-2-yl)-4-methylpyrazole-3-carboxamide?
The canonical SMILES for N-cyclohexyl-1-(2,4-dichlorophenyl)-5-(5-hex-1-ynylthiophen-2-yl)-4-methylpyrazole-3-carboxamide is CCCCC#Cc1ccc(-c2c(C)c(C(=O)NC3CCCCC3)nn2-c2ccc(Cl)cc2Cl)s1.
What is the InChIKey of N-cyclohexyl-1-(2,4-dichlorophenyl)-5-(5-hex-1-ynylthiophen-2-yl)-4-methylpyrazole-3-carboxamide?
The InChIKey is INWIVGQRMMWWQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29Cl2N3OS/c1-3-4-5-9-12-21-14-16-24(34-21)26-18(2)25(27(33)30-20-10-7-6-8-11-20)31-32(26)23-15-13-19(28)17-22(23)29/h13-17,20H,3-8,10-11H2,1-2H3,(H,30,33).
What are the key properties of N-cyclohexyl-1-(2,4-dichlorophenyl)-5-(5-hex-1-ynylthiophen-2-yl)-4-methylpyrazole-3-carboxamide?
N-cyclohexyl-1-(2,4-dichlorophenyl)-5-(5-hex-1-ynylthiophen-2-yl)-4-methylpyrazole-3-carboxamide has a molecular weight of 514.52 g/mol, XLogP of 7.82, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-1-(2,4-dichlorophenyl)-5-(5-hex-1-ynylthiophen-2-yl)-4-methylpyrazole-3-carboxamide is sourced from PubChem (CID 25052924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).