3-(2-fluorophenyl)-1-(3-nitrophenyl)-N-(2-pyrrolidin-1-ylethyl)pyrazole-5-carboxamide

C22H22FN5O3 — CID 4310575

IUPAC3-(2-fluorophenyl)-1-(3-nitrophenyl)-N-(2-pyrrolidin-1-ylethyl)pyrazole-5-carboxamide
SMILESO=C(NCCN1CCCC1)c1cc(-c2ccccc2F)nn1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C22H22FN5O3/c23-19-9-2-1-8-18(19)20-15-21(22(29)24-10-13-26-11-3-4-12-26)27(25-20)16-6-5-7-17(14-16)28(30)31/h1-2,5-9,14-15H,3-4,10-13H2,(H,24,29)
InChIKeyKLTXMKGASYAFPA-UHFFFAOYSA-N
MW423.45 g/mol
LogP3.41
Rot. Bonds7

About 3-(2-fluorophenyl)-1-(3-nitrophenyl)-N-(2-pyrrolidin-1-ylethyl)pyrazole-5-carboxamide

3-(2-fluorophenyl)-1-(3-nitrophenyl)-N-(2-pyrrolidin-1-ylethyl)pyrazole-5-carboxamide (PubChem CID 4310575) has the molecular formula C22H22FN5O3 and a molecular weight of 423.45 g/mol. Its IUPAC name is 3-(2-fluorophenyl)-1-(3-nitrophenyl)-N-(2-pyrrolidin-1-ylethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(2-fluorophenyl)-1-(3-nitrophenyl)-N-(2-pyrrolidin-1-ylethyl)pyrazole-5-carboxamide
PubChem CID4310575
Molecular FormulaC22H22FN5O3
Molecular Weight423.45 g/mol
Exact Mass423.17
IUPAC Name3-(2-fluorophenyl)-1-(3-nitrophenyl)-N-(2-pyrrolidin-1-ylethyl)pyrazole-5-carboxamide
SMILESO=C(NCCN1CCCC1)c1cc(-c2ccccc2F)nn1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C22H22FN5O3/c23-19-9-2-1-8-18(19)20-15-21(22(29)24-10-13-26-11-3-4-12-26)27(25-20)16-6-5-7-17(14-16)28(30)31/h1-2,5-9,14-15H,3-4,10-13H2,(H,24,29)
InChIKeyKLTXMKGASYAFPA-UHFFFAOYSA-N
XLogP3.41
TPSA93.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.45
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(2-chlorophenyl)-1-(3-nitrophenyl)-N-propylpyrazole-5-carboxamide
CID 3517537
3-(2-fluorophenyl)-N-(4-fluorophenyl)-1-(3-nitrophenyl)pyrazole-5-carboxamide
CID 4222475
1-(2,5-dimethylphenyl)-3-(2-fluorophenyl)-N-(2-piperidin-1-ylethyl)pyrazole-5-carboxamide
CID 4046396
N-butyl-3-(2-fluorophenyl)-1-(4-nitrophenyl)pyrazole-5-carboxamide
CID 3372471
3-(2-fluorophenyl)-N-(3-methylbutyl)-1-(4-nitrophenyl)pyrazole-5-carboxamide
CID 42759122
3-(2-chlorophenyl)-1-(3-nitrophenyl)-N-propan-2-ylpyrazole-5-carboxamide
CID 3453937
3-(3,4-dimethylphenyl)-1-(4-nitrophenyl)-N-(2-piperidin-1-ylethyl)pyrazole-5-carboxamide
CID 42758402
N-benzyl-3-(2-fluorophenyl)-1-(3-nitrophenyl)-N-(2-phenylethyl)pyrazole-5-carboxamide
CID 3938929
N-(3,3-diphenylpropyl)-3-(1-methylpyrrol-2-yl)-1-(3-nitrophenyl)pyrazole-5-carboxamide
CID 42759024
N-butyl-3-(4-fluorophenyl)-1-(3-nitrophenyl)pyrazole-5-carboxamide
CID 3911082
1-(3-methylphenyl)-3-(1-methylpyrrol-2-yl)-N-(2-pyrrolidin-1-ylethyl)pyrazole-5-carboxamide
CID 5029011
1-(3-chlorophenyl)-3-(furan-2-yl)-N-(2-pyrrolidin-1-ylethyl)pyrazole-5-carboxamide
CID 1053514

Frequently Asked Questions

What is the IUPAC name of 3-(2-fluorophenyl)-1-(3-nitrophenyl)-N-(2-pyrrolidin-1-ylethyl)pyrazole-5-carboxamide?
The IUPAC name of 3-(2-fluorophenyl)-1-(3-nitrophenyl)-N-(2-pyrrolidin-1-ylethyl)pyrazole-5-carboxamide (CID 4310575) is 3-(2-fluorophenyl)-1-(3-nitrophenyl)-N-(2-pyrrolidin-1-ylethyl)pyrazole-5-carboxamide.
What is the SMILES notation for 3-(2-fluorophenyl)-1-(3-nitrophenyl)-N-(2-pyrrolidin-1-ylethyl)pyrazole-5-carboxamide?
The canonical SMILES for 3-(2-fluorophenyl)-1-(3-nitrophenyl)-N-(2-pyrrolidin-1-ylethyl)pyrazole-5-carboxamide is O=C(NCCN1CCCC1)c1cc(-c2ccccc2F)nn1-c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-(2-fluorophenyl)-1-(3-nitrophenyl)-N-(2-pyrrolidin-1-ylethyl)pyrazole-5-carboxamide?
The InChIKey is KLTXMKGASYAFPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN5O3/c23-19-9-2-1-8-18(19)20-15-21(22(29)24-10-13-26-11-3-4-12-26)27(25-20)16-6-5-7-17(14-16)28(30)31/h1-2,5-9,14-15H,3-4,10-13H2,(H,24,29).
What are the key properties of 3-(2-fluorophenyl)-1-(3-nitrophenyl)-N-(2-pyrrolidin-1-ylethyl)pyrazole-5-carboxamide?
3-(2-fluorophenyl)-1-(3-nitrophenyl)-N-(2-pyrrolidin-1-ylethyl)pyrazole-5-carboxamide has a molecular weight of 423.45 g/mol, XLogP of 3.41, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluorophenyl)-1-(3-nitrophenyl)-N-(2-pyrrolidin-1-ylethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 4310575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).