N-(3-fluoro-4-methylsulfanylphenyl)-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-1-carboxamide

C17H21FN4OS — CID 71925253

IUPACN-(3-fluoro-4-methylsulfanylphenyl)-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-1-carboxamide
SMILESCSc1ccc(NC(=O)N2CCC(Cc3cnn(C)c3)C2)cc1F
InChIInChI=1S/C17H21FN4OS/c1-21-10-13(9-19-21)7-12-5-6-22(11-12)17(23)20-14-3-4-16(24-2)15(18)8-14/h3-4,8-10,12H,5-7,11H2,1-2H3,(H,20,23)
InChIKeyYHBGNXPIDBLCNS-UHFFFAOYSA-N
MW348.45 g/mol
LogP3.38
Rot. Bonds4

About N-(3-fluoro-4-methylsulfanylphenyl)-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-1-carboxamide

N-(3-fluoro-4-methylsulfanylphenyl)-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-1-carboxamide (PubChem CID 71925253) has the molecular formula C17H21FN4OS and a molecular weight of 348.45 g/mol. Its IUPAC name is N-(3-fluoro-4-methylsulfanylphenyl)-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-(3-fluoro-4-methylsulfanylphenyl)-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-1-carboxamide
PubChem CID71925253
Molecular FormulaC17H21FN4OS
Molecular Weight348.45 g/mol
Exact Mass348.14
IUPAC NameN-(3-fluoro-4-methylsulfanylphenyl)-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-1-carboxamide
SMILESCSc1ccc(NC(=O)N2CCC(Cc3cnn(C)c3)C2)cc1F
InChIInChI=1S/C17H21FN4OS/c1-21-10-13(9-19-21)7-12-5-6-22(11-12)17(23)20-14-3-4-16(24-2)15(18)8-14/h3-4,8-10,12H,5-7,11H2,1-2H3,(H,20,23)
InChIKeyYHBGNXPIDBLCNS-UHFFFAOYSA-N
XLogP3.38
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-N-(4-methoxy-3-methylphenyl)-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-1-carboxamide
CID 97003801
N-(4-methoxy-3-methylphenyl)-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-1-carboxamide
CID 71865837
3-[(1-methylpyrazol-4-yl)methyl]-N-(3-methylsulfinylphenyl)pyrrolidine-1-carboxamide
CID 71982810
3-[(1-methylpyrazol-4-yl)methyl]-N-[4-(5-oxo-1H-pyrazol-2-yl)phenyl]pyrrolidine-1-carboxamide
CID 167798674
(3R)-N-[(1R,2S)-2-(3-fluorophenyl)cyclopropyl]-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-1-carboxamide
CID 129422396
[(1S,2R)-2-(2-fluorophenyl)cyclopropyl]-[(3R)-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methanone
CID 124735224
3-[(1-methylpyrazol-4-yl)methyl]-N-(naphthalen-2-ylmethyl)pyrrolidine-1-carboxamide
CID 71865708
(3S)-N-(3,5-difluorophenyl)-3-(pyridin-4-ylmethyl)pyrrolidine-1-carboxamide
CID 164638725
(2S)-1-[3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-2-phenylpropan-1-one
CID 136580853
3-[(1-methylpyrazol-4-yl)methyl]-N-[(4-methylsulfonylphenyl)methyl]pyrrolidine-1-carboxamide
CID 136511913
[(1R,2R)-2-(3-fluorophenyl)cyclopropyl]-[(3R)-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methanone
CID 129422473
3-[(4-fluorophenyl)methyl]-N-pyridin-4-ylpyrrolidine-1-carboxamide
CID 138996907

Frequently Asked Questions

What is the IUPAC name of N-(3-fluoro-4-methylsulfanylphenyl)-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-1-carboxamide?
The IUPAC name of N-(3-fluoro-4-methylsulfanylphenyl)-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-1-carboxamide (CID 71925253) is N-(3-fluoro-4-methylsulfanylphenyl)-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for N-(3-fluoro-4-methylsulfanylphenyl)-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-1-carboxamide?
The canonical SMILES for N-(3-fluoro-4-methylsulfanylphenyl)-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-1-carboxamide is CSc1ccc(NC(=O)N2CCC(Cc3cnn(C)c3)C2)cc1F.
What is the InChIKey of N-(3-fluoro-4-methylsulfanylphenyl)-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-1-carboxamide?
The InChIKey is YHBGNXPIDBLCNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN4OS/c1-21-10-13(9-19-21)7-12-5-6-22(11-12)17(23)20-14-3-4-16(24-2)15(18)8-14/h3-4,8-10,12H,5-7,11H2,1-2H3,(H,20,23).
What are the key properties of N-(3-fluoro-4-methylsulfanylphenyl)-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-1-carboxamide?
N-(3-fluoro-4-methylsulfanylphenyl)-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-1-carboxamide has a molecular weight of 348.45 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluoro-4-methylsulfanylphenyl)-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 71925253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).