3-(4-fluorophenyl)-1-(3-methylphenyl)-N-(2-pyrrolidin-1-ium-1-ylethyl)pyrazole-5-carboxamide

C23H26FN4O+ — CID 7499258

IUPAC3-(4-fluorophenyl)-1-(3-methylphenyl)-N-(2-pyrrolidin-1-ium-1-ylethyl)pyrazole-5-carboxamide
SMILESCc1cccc(-n2nc(-c3ccc(F)cc3)cc2C(=O)NCC[NH+]2CCCC2)c1
InChIInChI=1S/C23H25FN4O/c1-17-5-4-6-20(15-17)28-22(23(29)25-11-14-27-12-2-3-13-27)16-21(26-28)18-7-9-19(24)10-8-18/h4-10,15-16H,2-3,11-14H2,1H3,(H,25,29)/p+1
InChIKeyKZGKRVUVQICILR-UHFFFAOYSA-O
MW393.49 g/mol
LogP2.40
Rot. Bonds6

About 3-(4-fluorophenyl)-1-(3-methylphenyl)-N-(2-pyrrolidin-1-ium-1-ylethyl)pyrazole-5-carboxamide

3-(4-fluorophenyl)-1-(3-methylphenyl)-N-(2-pyrrolidin-1-ium-1-ylethyl)pyrazole-5-carboxamide (PubChem CID 7499258) has the molecular formula C23H26FN4O+ and a molecular weight of 393.49 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-1-(3-methylphenyl)-N-(2-pyrrolidin-1-ium-1-ylethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(4-fluorophenyl)-1-(3-methylphenyl)-N-(2-pyrrolidin-1-ium-1-ylethyl)pyrazole-5-carboxamide
PubChem CID7499258
Molecular FormulaC23H26FN4O+
Molecular Weight393.49 g/mol
Exact Mass393.21
IUPAC Name3-(4-fluorophenyl)-1-(3-methylphenyl)-N-(2-pyrrolidin-1-ium-1-ylethyl)pyrazole-5-carboxamide
SMILESCc1cccc(-n2nc(-c3ccc(F)cc3)cc2C(=O)NCC[NH+]2CCCC2)c1
InChIInChI=1S/C23H25FN4O/c1-17-5-4-6-20(15-17)28-22(23(29)25-11-14-27-12-2-3-13-27)16-21(26-28)18-7-9-19(24)10-8-18/h4-10,15-16H,2-3,11-14H2,1H3,(H,25,29)/p+1
InChIKeyKZGKRVUVQICILR-UHFFFAOYSA-O
XLogP2.40
TPSA51.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3,3-diphenylpropyl)-3-(4-fluorophenyl)-1-(3-methylphenyl)pyrazole-5-carboxamide
CID 5199691
3-(furan-2-yl)-1-(3-methylphenyl)-N-(2-piperidin-1-ium-1-ylethyl)pyrazole-5-carboxamide
CID 7413877
N-tert-butyl-3-(4-fluorophenyl)-1-(3-methylphenyl)pyrazole-5-carboxamide
CID 42758503
3-(3-methoxyphenyl)-1-(4-methylphenyl)-N-(2-pyrrolidin-1-ium-1-ylethyl)pyrazole-5-carboxamide
CID 7397387
3-(4-fluorophenyl)-1-(3-methylphenyl)pyrazole-5-carboxylic acid
CID 812159
3-(4-fluorophenyl)-N-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]-1-phenylpyrazole-5-carboxamide
CID 7414581
1-(3-chlorophenyl)-3-(4-fluorophenyl)-N-(2-methoxyethyl)pyrazole-5-carboxamide
CID 3945294
2-[[1-(3-chlorophenyl)-3-(4-fluorophenyl)pyrazole-5-carbonyl]amino]ethyl-dimethylazanium
CID 7231781
3-(4-fluorophenyl)-N-(2-methoxyethyl)-1-(4-methylphenyl)pyrazole-5-carboxamide
CID 4558582
1-(3-chlorophenyl)-N-[2-(2,4-dichlorophenyl)ethyl]-3-(4-fluorophenyl)pyrazole-5-carboxamide
CID 42660564
1-(3-chlorophenyl)-N-(2-pyrrolidin-1-ium-1-ylethyl)-3-thiophen-2-ylpyrazole-5-carboxamide
CID 7218444
N-butyl-3-(4-fluorophenyl)-1-(3-nitrophenyl)pyrazole-5-carboxamide
CID 3911082

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-1-(3-methylphenyl)-N-(2-pyrrolidin-1-ium-1-ylethyl)pyrazole-5-carboxamide?
The IUPAC name of 3-(4-fluorophenyl)-1-(3-methylphenyl)-N-(2-pyrrolidin-1-ium-1-ylethyl)pyrazole-5-carboxamide (CID 7499258) is 3-(4-fluorophenyl)-1-(3-methylphenyl)-N-(2-pyrrolidin-1-ium-1-ylethyl)pyrazole-5-carboxamide.
What is the SMILES notation for 3-(4-fluorophenyl)-1-(3-methylphenyl)-N-(2-pyrrolidin-1-ium-1-ylethyl)pyrazole-5-carboxamide?
The canonical SMILES for 3-(4-fluorophenyl)-1-(3-methylphenyl)-N-(2-pyrrolidin-1-ium-1-ylethyl)pyrazole-5-carboxamide is Cc1cccc(-n2nc(-c3ccc(F)cc3)cc2C(=O)NCC[NH+]2CCCC2)c1.
What is the InChIKey of 3-(4-fluorophenyl)-1-(3-methylphenyl)-N-(2-pyrrolidin-1-ium-1-ylethyl)pyrazole-5-carboxamide?
The InChIKey is KZGKRVUVQICILR-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H25FN4O/c1-17-5-4-6-20(15-17)28-22(23(29)25-11-14-27-12-2-3-13-27)16-21(26-28)18-7-9-19(24)10-8-18/h4-10,15-16H,2-3,11-14H2,1H3,(H,25,29)/p+1.
What are the key properties of 3-(4-fluorophenyl)-1-(3-methylphenyl)-N-(2-pyrrolidin-1-ium-1-ylethyl)pyrazole-5-carboxamide?
3-(4-fluorophenyl)-1-(3-methylphenyl)-N-(2-pyrrolidin-1-ium-1-ylethyl)pyrazole-5-carboxamide has a molecular weight of 393.49 g/mol, XLogP of 2.40, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-1-(3-methylphenyl)-N-(2-pyrrolidin-1-ium-1-ylethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 7499258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).