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

C18H24N4O3S — CID 136511913

IUPAC3-[(1-methylpyrazol-4-yl)methyl]-N-[(4-methylsulfonylphenyl)methyl]pyrrolidine-1-carboxamide
SMILESCn1cc(CC2CCN(C(=O)NCc3ccc(S(C)(=O)=O)cc3)C2)cn1
InChIInChI=1S/C18H24N4O3S/c1-21-12-16(11-20-21)9-15-7-8-22(13-15)18(23)19-10-14-3-5-17(6-4-14)26(2,24)25/h3-6,11-12,15H,7-10,13H2,1-2H3,(H,19,23)
InChIKeyPGSDBVGFLUTVPX-UHFFFAOYSA-N
MW376.48 g/mol
LogP1.60
Rot. Bonds5

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

3-[(1-methylpyrazol-4-yl)methyl]-N-[(4-methylsulfonylphenyl)methyl]pyrrolidine-1-carboxamide (PubChem CID 136511913) has the molecular formula C18H24N4O3S and a molecular weight of 376.48 g/mol. Its IUPAC name is 3-[(1-methylpyrazol-4-yl)methyl]-N-[(4-methylsulfonylphenyl)methyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name3-[(1-methylpyrazol-4-yl)methyl]-N-[(4-methylsulfonylphenyl)methyl]pyrrolidine-1-carboxamide
PubChem CID136511913
Molecular FormulaC18H24N4O3S
Molecular Weight376.48 g/mol
Exact Mass376.16
IUPAC Name3-[(1-methylpyrazol-4-yl)methyl]-N-[(4-methylsulfonylphenyl)methyl]pyrrolidine-1-carboxamide
SMILESCn1cc(CC2CCN(C(=O)NCc3ccc(S(C)(=O)=O)cc3)C2)cn1
InChIInChI=1S/C18H24N4O3S/c1-21-12-16(11-20-21)9-15-7-8-22(13-15)18(23)19-10-14-3-5-17(6-4-14)26(2,24)25/h3-6,11-12,15H,7-10,13H2,1-2H3,(H,19,23)
InChIKeyPGSDBVGFLUTVPX-UHFFFAOYSA-N
XLogP1.60
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.48
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(1-methylpyrazol-4-yl)methyl]-N-(naphthalen-2-ylmethyl)pyrrolidine-1-carboxamide
CID 71865708
4-methyl-N-[(4-methylsulfonylphenyl)methyl]piperidine-1-carboxamide
CID 115584071
(3S)-3-[(1-methylpyrazol-4-yl)methyl]-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]pyrrolidine-1-carboxamide
CID 97018836
2-[1-[(1-methylpyrazol-4-yl)methylcarbamoyl]azetidin-3-yl]acetic acid
CID 64617071
cyclopropyl-[(3S)-3-[(3S)-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-1-carbonyl]piperidin-1-yl]methanone
CID 97319161
(2S)-1-[3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-2-phenylpropan-1-one
CID 136580853
4-methyl-N-[(4-methylsulfonylphenyl)methyl]-2-phenylpiperazine-1-carboxamide
CID 136577422
[(1R,2S)-2-(4-chlorophenyl)cyclopropyl]-[(3R)-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methanone
CID 97075513
2-(2-chloro-4-hydroxyphenyl)-1-[3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]ethanone
CID 71914710
2-(2-chloro-4-hydroxyphenyl)-1-[(3R)-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]ethanone
CID 97075547
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

Frequently Asked Questions

What is the IUPAC name of 3-[(1-methylpyrazol-4-yl)methyl]-N-[(4-methylsulfonylphenyl)methyl]pyrrolidine-1-carboxamide?
The IUPAC name of 3-[(1-methylpyrazol-4-yl)methyl]-N-[(4-methylsulfonylphenyl)methyl]pyrrolidine-1-carboxamide (CID 136511913) is 3-[(1-methylpyrazol-4-yl)methyl]-N-[(4-methylsulfonylphenyl)methyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for 3-[(1-methylpyrazol-4-yl)methyl]-N-[(4-methylsulfonylphenyl)methyl]pyrrolidine-1-carboxamide?
The canonical SMILES for 3-[(1-methylpyrazol-4-yl)methyl]-N-[(4-methylsulfonylphenyl)methyl]pyrrolidine-1-carboxamide is Cn1cc(CC2CCN(C(=O)NCc3ccc(S(C)(=O)=O)cc3)C2)cn1.
What is the InChIKey of 3-[(1-methylpyrazol-4-yl)methyl]-N-[(4-methylsulfonylphenyl)methyl]pyrrolidine-1-carboxamide?
The InChIKey is PGSDBVGFLUTVPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O3S/c1-21-12-16(11-20-21)9-15-7-8-22(13-15)18(23)19-10-14-3-5-17(6-4-14)26(2,24)25/h3-6,11-12,15H,7-10,13H2,1-2H3,(H,19,23).
What are the key properties of 3-[(1-methylpyrazol-4-yl)methyl]-N-[(4-methylsulfonylphenyl)methyl]pyrrolidine-1-carboxamide?
3-[(1-methylpyrazol-4-yl)methyl]-N-[(4-methylsulfonylphenyl)methyl]pyrrolidine-1-carboxamide has a molecular weight of 376.48 g/mol, XLogP of 1.60, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-methylpyrazol-4-yl)methyl]-N-[(4-methylsulfonylphenyl)methyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 136511913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).