N-(azepan-1-yl)-5-(5-chlorothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-ethylpyrazole-3-carboxamide

C22H23Cl3N4OS — CID 11547806

IUPACN-(azepan-1-yl)-5-(5-chlorothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-ethylpyrazole-3-carboxamide
SMILESCCc1c(C(=O)NN2CCCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)s1
InChIInChI=1S/C22H23Cl3N4OS/c1-2-15-20(22(30)27-28-11-5-3-4-6-12-28)26-29(17-8-7-14(23)13-16(17)24)21(15)18-9-10-19(25)31-18/h7-10,13H,2-6,11-12H2,1H3,(H,27,30)
InChIKeySMNMLOFOQUQHHS-UHFFFAOYSA-N
MW497.88 g/mol
LogP6.64
Rot. Bonds5

About N-(azepan-1-yl)-5-(5-chlorothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-ethylpyrazole-3-carboxamide

N-(azepan-1-yl)-5-(5-chlorothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-ethylpyrazole-3-carboxamide (PubChem CID 11547806) has the molecular formula C22H23Cl3N4OS and a molecular weight of 497.88 g/mol. Its IUPAC name is N-(azepan-1-yl)-5-(5-chlorothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-ethylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(azepan-1-yl)-5-(5-chlorothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-ethylpyrazole-3-carboxamide
PubChem CID11547806
Molecular FormulaC22H23Cl3N4OS
Molecular Weight497.88 g/mol
Exact Mass496.07
IUPAC NameN-(azepan-1-yl)-5-(5-chlorothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-ethylpyrazole-3-carboxamide
SMILESCCc1c(C(=O)NN2CCCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)s1
InChIInChI=1S/C22H23Cl3N4OS/c1-2-15-20(22(30)27-28-11-5-3-4-6-12-28)26-29(17-8-7-14(23)13-16(17)24)21(15)18-9-10-19(25)31-18/h7-10,13H,2-6,11-12H2,1H3,(H,27,30)
InChIKeySMNMLOFOQUQHHS-UHFFFAOYSA-N
XLogP6.64
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.88
LogP ≤ 56.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(azepan-1-yl)-5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-ethylpyrazole-3-carboxamide
CID 123755410
[4-[1-(2,4-dichlorophenyl)-4-ethyl-3-(piperidin-1-ylcarbamoyl)pyrazol-5-yl]phenyl] formate
CID 162713247
1-(2,4-dichlorophenyl)-5-[5-(3-ethoxyprop-1-ynyl)thiophen-2-yl]-4-methyl-N-piperidin-1-ylpyrazole-3-carboxamide
CID 25052993
5-(5-chlorothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-methyl-N-(2-oxopiperidin-1-yl)pyrazole-3-carboxamide
CID 58880336
1-(2,4-dichlorophenyl)-4-[(ethylcarbamoylamino)methyl]-5-[5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]-N-piperidin-1-ylpyrazole-3-carboxamide
CID 89474514
1-(2,4-dichlorophenyl)-4-[(ethylcarbamothioylamino)methyl]-5-(5-pent-1-ynylthiophen-2-yl)-N-piperidin-1-ylpyrazole-3-carboxamide
CID 89474572
1-(2,4-dichlorophenyl)-4-[(dimethylsulfamoylamino)methyl]-5-(5-pent-1-ynylthiophen-2-yl)-N-piperidin-1-ylpyrazole-3-carboxamide
CID 89466614
1-(2,4-dichlorophenyl)-5-[5-(3-methoxyprop-1-ynyl)thiophen-2-yl]-4-methyl-N-piperidin-1-ylpyrazole-3-carboxamide
CID 25052995
1-(2,4-dichlorophenyl)-4-ethyl-5-[4-(4-isocyanobut-1-ynyl)phenyl]-N-piperidin-1-ylpyrazole-3-carboxamide
CID 88570590
5-[5-(2-cyclopentylethynyl)thiophen-2-yl]-1-(2,4-dichlorophenyl)-4-[(ethylcarbamothioylamino)methyl]-N-piperidin-1-ylpyrazole-3-carboxamide
CID 89467075
[5-[5-(2-cyclopentylethynyl)thiophen-2-yl]-1-(2,4-dichlorophenyl)-3-(piperidin-1-ylcarbamoyl)pyrazol-4-yl]methylcarbamic acid
CID 135368795
5-(4-but-1-ynylphenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-piperidin-1-ylpyrazole-3-carboxamide
CID 122198481

Frequently Asked Questions

What is the IUPAC name of N-(azepan-1-yl)-5-(5-chlorothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-ethylpyrazole-3-carboxamide?
The IUPAC name of N-(azepan-1-yl)-5-(5-chlorothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-ethylpyrazole-3-carboxamide (CID 11547806) is N-(azepan-1-yl)-5-(5-chlorothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-ethylpyrazole-3-carboxamide.
What is the SMILES notation for N-(azepan-1-yl)-5-(5-chlorothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-ethylpyrazole-3-carboxamide?
The canonical SMILES for N-(azepan-1-yl)-5-(5-chlorothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-ethylpyrazole-3-carboxamide is CCc1c(C(=O)NN2CCCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)s1.
What is the InChIKey of N-(azepan-1-yl)-5-(5-chlorothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-ethylpyrazole-3-carboxamide?
The InChIKey is SMNMLOFOQUQHHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23Cl3N4OS/c1-2-15-20(22(30)27-28-11-5-3-4-6-12-28)26-29(17-8-7-14(23)13-16(17)24)21(15)18-9-10-19(25)31-18/h7-10,13H,2-6,11-12H2,1H3,(H,27,30).
What are the key properties of N-(azepan-1-yl)-5-(5-chlorothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-ethylpyrazole-3-carboxamide?
N-(azepan-1-yl)-5-(5-chlorothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-ethylpyrazole-3-carboxamide has a molecular weight of 497.88 g/mol, XLogP of 6.64, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(azepan-1-yl)-5-(5-chlorothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-ethylpyrazole-3-carboxamide is sourced from PubChem (CID 11547806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).