1-(3-chlorophenyl)-N-(2-pyrrolidin-1-ium-1-ylethyl)-3-thiophen-2-ylpyrazole-5-carboxamide

C20H22ClN4OS+ — CID 7218444

IUPAC1-(3-chlorophenyl)-N-(2-pyrrolidin-1-ium-1-ylethyl)-3-thiophen-2-ylpyrazole-5-carboxamide
SMILESO=C(NCC[NH+]1CCCC1)c1cc(-c2cccs2)nn1-c1cccc(Cl)c1
InChIInChI=1S/C20H21ClN4OS/c21-15-5-3-6-16(13-15)25-18(14-17(23-25)19-7-4-12-27-19)20(26)22-8-11-24-9-1-2-10-24/h3-7,12-14H,1-2,8-11H2,(H,22,26)/p+1
InChIKeyRRRXFPQWOGJPIR-UHFFFAOYSA-O
MW401.94 g/mol
LogP2.66
Rot. Bonds6

About 1-(3-chlorophenyl)-N-(2-pyrrolidin-1-ium-1-ylethyl)-3-thiophen-2-ylpyrazole-5-carboxamide

1-(3-chlorophenyl)-N-(2-pyrrolidin-1-ium-1-ylethyl)-3-thiophen-2-ylpyrazole-5-carboxamide (PubChem CID 7218444) has the molecular formula C20H22ClN4OS+ and a molecular weight of 401.94 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-N-(2-pyrrolidin-1-ium-1-ylethyl)-3-thiophen-2-ylpyrazole-5-carboxamide.

Molecular Properties

Compound Name1-(3-chlorophenyl)-N-(2-pyrrolidin-1-ium-1-ylethyl)-3-thiophen-2-ylpyrazole-5-carboxamide
PubChem CID7218444
Molecular FormulaC20H22ClN4OS+
Molecular Weight401.94 g/mol
Exact Mass401.12
IUPAC Name1-(3-chlorophenyl)-N-(2-pyrrolidin-1-ium-1-ylethyl)-3-thiophen-2-ylpyrazole-5-carboxamide
SMILESO=C(NCC[NH+]1CCCC1)c1cc(-c2cccs2)nn1-c1cccc(Cl)c1
InChIInChI=1S/C20H21ClN4OS/c21-15-5-3-6-16(13-15)25-18(14-17(23-25)19-7-4-12-27-19)20(26)22-8-11-24-9-1-2-10-24/h3-7,12-14H,1-2,8-11H2,(H,22,26)/p+1
InChIKeyRRRXFPQWOGJPIR-UHFFFAOYSA-O
XLogP2.66
TPSA51.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.94
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-chlorophenyl)-N-(pyridin-2-ylmethyl)-3-thiophen-2-ylpyrazole-5-carboxamide
CID 5013344
1-(3,4-dichlorophenyl)-N-hexyl-3-thiophen-2-ylpyrazole-5-carboxamide
CID 4537760
1-(4-chlorophenyl)-N-[2-(dimethylamino)ethyl]-3-thiophen-2-ylpyrazole-5-carboxamide
CID 42761828
1-(3-chlorophenyl)-N,N-dipropyl-3-thiophen-2-ylpyrazole-5-carboxamide
CID 42761882
2-[[1-(3,4-dichlorophenyl)-3-thiophen-2-ylpyrazole-5-carbonyl]amino]ethyl-dimethylazanium
CID 7201673
N-[2-(dimethylamino)ethyl]-1-(3-methylphenyl)-3-thiophen-2-ylpyrazole-5-carboxamide
CID 42762105
[1-(3-chlorophenyl)-3-thiophen-2-ylpyrazol-5-yl]-piperidin-1-ylmethanone
CID 42662964
1-(4-chlorophenyl)-N-(3-methylbutyl)-3-thiophen-2-ylpyrazole-5-carboxamide
CID 3468466
1-[4-[1-(3-chlorophenyl)-3-thiophen-2-ylpyrazole-5-carbonyl]piperazin-1-yl]ethanone
CID 4285307
1-(3-nitrophenyl)-N-propyl-3-thiophen-2-ylpyrazole-5-carboxamide
CID 42762114
3-(4-fluorophenyl)-1-(3-methylphenyl)-N-(2-pyrrolidin-1-ium-1-ylethyl)pyrazole-5-carboxamide
CID 7499258
N-hexyl-1-(3-nitrophenyl)-3-thiophen-2-ylpyrazole-5-carboxamide
CID 3650127

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-N-(2-pyrrolidin-1-ium-1-ylethyl)-3-thiophen-2-ylpyrazole-5-carboxamide?
The IUPAC name of 1-(3-chlorophenyl)-N-(2-pyrrolidin-1-ium-1-ylethyl)-3-thiophen-2-ylpyrazole-5-carboxamide (CID 7218444) is 1-(3-chlorophenyl)-N-(2-pyrrolidin-1-ium-1-ylethyl)-3-thiophen-2-ylpyrazole-5-carboxamide.
What is the SMILES notation for 1-(3-chlorophenyl)-N-(2-pyrrolidin-1-ium-1-ylethyl)-3-thiophen-2-ylpyrazole-5-carboxamide?
The canonical SMILES for 1-(3-chlorophenyl)-N-(2-pyrrolidin-1-ium-1-ylethyl)-3-thiophen-2-ylpyrazole-5-carboxamide is O=C(NCC[NH+]1CCCC1)c1cc(-c2cccs2)nn1-c1cccc(Cl)c1.
What is the InChIKey of 1-(3-chlorophenyl)-N-(2-pyrrolidin-1-ium-1-ylethyl)-3-thiophen-2-ylpyrazole-5-carboxamide?
The InChIKey is RRRXFPQWOGJPIR-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H21ClN4OS/c21-15-5-3-6-16(13-15)25-18(14-17(23-25)19-7-4-12-27-19)20(26)22-8-11-24-9-1-2-10-24/h3-7,12-14H,1-2,8-11H2,(H,22,26)/p+1.
What are the key properties of 1-(3-chlorophenyl)-N-(2-pyrrolidin-1-ium-1-ylethyl)-3-thiophen-2-ylpyrazole-5-carboxamide?
1-(3-chlorophenyl)-N-(2-pyrrolidin-1-ium-1-ylethyl)-3-thiophen-2-ylpyrazole-5-carboxamide has a molecular weight of 401.94 g/mol, XLogP of 2.66, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-N-(2-pyrrolidin-1-ium-1-ylethyl)-3-thiophen-2-ylpyrazole-5-carboxamide is sourced from PubChem (CID 7218444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).