3-[3-[5-amino-1-(4-fluorophenyl)pyrazole-4-carbonyl]phenyl]propane-1-sulfinate

C19H17FN3O3S- — CID 174376858

IUPAC3-[3-[5-amino-1-(4-fluorophenyl)pyrazole-4-carbonyl]phenyl]propane-1-sulfinate
SMILESNc1c(C(=O)c2cccc(CCCS(=O)[O-])c2)cnn1-c1ccc(F)cc1
InChIInChI=1S/C19H18FN3O3S/c20-15-6-8-16(9-7-15)23-19(21)17(12-22-23)18(24)14-5-1-3-13(11-14)4-2-10-27(25)26/h1,3,5-9,11-12H,2,4,10,21H2,(H,25,26)/p-1
InChIKeyAGYZZFCRAALBRD-UHFFFAOYSA-M
MW386.43 g/mol
LogP2.64
Rot. Bonds7

About 3-[3-[5-amino-1-(4-fluorophenyl)pyrazole-4-carbonyl]phenyl]propane-1-sulfinate

3-[3-[5-amino-1-(4-fluorophenyl)pyrazole-4-carbonyl]phenyl]propane-1-sulfinate (PubChem CID 174376858) has the molecular formula C19H17FN3O3S- and a molecular weight of 386.43 g/mol. Its IUPAC name is 3-[3-[5-amino-1-(4-fluorophenyl)pyrazole-4-carbonyl]phenyl]propane-1-sulfinate.

Molecular Properties

Compound Name3-[3-[5-amino-1-(4-fluorophenyl)pyrazole-4-carbonyl]phenyl]propane-1-sulfinate
PubChem CID174376858
Molecular FormulaC19H17FN3O3S-
Molecular Weight386.43 g/mol
Exact Mass386.10
IUPAC Name3-[3-[5-amino-1-(4-fluorophenyl)pyrazole-4-carbonyl]phenyl]propane-1-sulfinate
SMILESNc1c(C(=O)c2cccc(CCCS(=O)[O-])c2)cnn1-c1ccc(F)cc1
InChIInChI=1S/C19H18FN3O3S/c20-15-6-8-16(9-7-15)23-19(21)17(12-22-23)18(24)14-5-1-3-13(11-14)4-2-10-27(25)26/h1,3,5-9,11-12H,2,4,10,21H2,(H,25,26)/p-1
InChIKeyAGYZZFCRAALBRD-UHFFFAOYSA-M
XLogP2.64
TPSA101.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.43
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

[5-amino-1-(4-fluorophenyl)pyrazol-4-yl]-(3-aminophenyl)methanone
CID 22262810
[5-amino-1-(4-fluorophenyl)pyrazol-4-yl]-[3-(morpholin-4-ylmethyl)phenyl]methanone
CID 18728366
[5-amino-1-(4-fluorophenyl)pyrazol-4-yl]-(3-pyridin-4-ylphenyl)methanone
CID 11624640
[5-amino-1-(4-fluorophenyl)pyrazol-4-yl]-[4-(3-morpholin-4-ylpropyl)phenyl]methanone chloride
CID 56946918
[5-amino-1-(4-fluorophenyl)pyrazol-4-yl]-[3-[(2S)-2,3-dihydroxypropoxy]phenyl]methanone
CID 5327067
[5-amino-1-(4-fluorophenyl)pyrazol-4-yl]-(4-methylphenyl)methanone
CID 73012259
[5-amino-1-(4-fluorophenyl)pyrazol-4-yl]-[3-(1,4-dioxaspiro[4.5]decan-8-yloxy)phenyl]methanone
CID 69164321
[5-amino-1-(4-methylphenyl)pyrazol-4-yl]-(3-iodophenyl)methanone
CID 22262801
N-[(3-carbamoylphenyl)methyl]-5-ethyl-1-(4-fluorophenyl)pyrazole-4-carboxamide
CID 32637853
2-[3-[5-amino-1-(4-fluorophenyl)pyrazole-4-carbonyl]phenoxy]-N-methyl-N-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetamide
CID 71263740
N-[(3-carbamoylphenyl)methyl]-1-(4-fluorophenyl)-5-methylpyrazole-4-carboxamide
CID 32637806
[5-amino-1-(3-chloro-4-fluorophenyl)pyrazol-4-yl]-(4-chlorophenyl)methanone
CID 91871216

Frequently Asked Questions

What is the IUPAC name of 3-[3-[5-amino-1-(4-fluorophenyl)pyrazole-4-carbonyl]phenyl]propane-1-sulfinate?
The IUPAC name of 3-[3-[5-amino-1-(4-fluorophenyl)pyrazole-4-carbonyl]phenyl]propane-1-sulfinate (CID 174376858) is 3-[3-[5-amino-1-(4-fluorophenyl)pyrazole-4-carbonyl]phenyl]propane-1-sulfinate.
What is the SMILES notation for 3-[3-[5-amino-1-(4-fluorophenyl)pyrazole-4-carbonyl]phenyl]propane-1-sulfinate?
The canonical SMILES for 3-[3-[5-amino-1-(4-fluorophenyl)pyrazole-4-carbonyl]phenyl]propane-1-sulfinate is Nc1c(C(=O)c2cccc(CCCS(=O)[O-])c2)cnn1-c1ccc(F)cc1.
What is the InChIKey of 3-[3-[5-amino-1-(4-fluorophenyl)pyrazole-4-carbonyl]phenyl]propane-1-sulfinate?
The InChIKey is AGYZZFCRAALBRD-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H18FN3O3S/c20-15-6-8-16(9-7-15)23-19(21)17(12-22-23)18(24)14-5-1-3-13(11-14)4-2-10-27(25)26/h1,3,5-9,11-12H,2,4,10,21H2,(H,25,26)/p-1.
What are the key properties of 3-[3-[5-amino-1-(4-fluorophenyl)pyrazole-4-carbonyl]phenyl]propane-1-sulfinate?
3-[3-[5-amino-1-(4-fluorophenyl)pyrazole-4-carbonyl]phenyl]propane-1-sulfinate has a molecular weight of 386.43 g/mol, XLogP of 2.64, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[5-amino-1-(4-fluorophenyl)pyrazole-4-carbonyl]phenyl]propane-1-sulfinate is sourced from PubChem (CID 174376858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).