(3S)-N-(4-methoxy-3-methylphenyl)-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-1-carboxamide

C18H24N4O2 — CID 97003801

IUPAC(3S)-N-(4-methoxy-3-methylphenyl)-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-1-carboxamide
SMILESCOc1ccc(NC(=O)N2CC[C@H](Cc3cnn(C)c3)C2)cc1C
InChIInChI=1S/C18H24N4O2/c1-13-8-16(4-5-17(13)24-3)20-18(23)22-7-6-14(12-22)9-15-10-19-21(2)11-15/h4-5,8,10-11,14H,6-7,9,12H2,1-3H3,(H,20,23)/t14-/m1/s1
InChIKeyWHCCADVIHTZLHV-CQSZACIVSA-N
MW328.42 g/mol
LogP2.83
Rot. Bonds4

About (3S)-N-(4-methoxy-3-methylphenyl)-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-1-carboxamide

(3S)-N-(4-methoxy-3-methylphenyl)-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-1-carboxamide (PubChem CID 97003801) has the molecular formula C18H24N4O2 and a molecular weight of 328.42 g/mol. Its IUPAC name is (3S)-N-(4-methoxy-3-methylphenyl)-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3S)-N-(4-methoxy-3-methylphenyl)-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-1-carboxamide
PubChem CID97003801
Molecular FormulaC18H24N4O2
Molecular Weight328.42 g/mol
Exact Mass328.19
IUPAC Name(3S)-N-(4-methoxy-3-methylphenyl)-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-1-carboxamide
SMILESCOc1ccc(NC(=O)N2CC[C@H](Cc3cnn(C)c3)C2)cc1C
InChIInChI=1S/C18H24N4O2/c1-13-8-16(4-5-17(13)24-3)20-18(23)22-7-6-14(12-22)9-15-10-19-21(2)11-15/h4-5,8,10-11,14H,6-7,9,12H2,1-3H3,(H,20,23)/t14-/m1/s1
InChIKeyWHCCADVIHTZLHV-CQSZACIVSA-N
XLogP2.83
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-methoxy-3-methylphenyl)-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-1-carboxamide
CID 71865837
N-(3-fluoro-4-methylsulfanylphenyl)-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-1-carboxamide
CID 71925253
3-[(1-methylpyrazol-4-yl)methyl]-N-(3-methylsulfinylphenyl)pyrrolidine-1-carboxamide
CID 71982810
(3R)-3-hydroxy-N-(4-methoxy-3-methylphenyl)pyrrolidine-1-carboxamide
CID 111431474
3-[(1-methylpyrazol-4-yl)methyl]-N-[4-(5-oxo-1H-pyrazol-2-yl)phenyl]pyrrolidine-1-carboxamide
CID 167798674
N-(3,5-dimethoxyphenyl)-2-[3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]acetamide
CID 136511862
(3R)-N-[4-(methoxymethyl)-1,3-thiazol-2-yl]-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-1-carboxamide
CID 97009956
N-(3-chloro-4-methoxyphenyl)-3-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 111442952
3-[(1-methylpyrazol-4-yl)methyl]-N-(naphthalen-2-ylmethyl)pyrrolidine-1-carboxamide
CID 71865708
[(1S,2R)-2-(4-methoxyphenyl)cyclopropyl]-[(3R)-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methanone
CID 100860601
N-(4-methoxy-3-methylphenyl)morpholine-4-carboxamide
CID 47322511
3-[(1-methylpyrazol-4-yl)methyl]-N-[(4-methylsulfonylphenyl)methyl]pyrrolidine-1-carboxamide
CID 136511913

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(4-methoxy-3-methylphenyl)-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-1-carboxamide?
The IUPAC name of (3S)-N-(4-methoxy-3-methylphenyl)-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-1-carboxamide (CID 97003801) is (3S)-N-(4-methoxy-3-methylphenyl)-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for (3S)-N-(4-methoxy-3-methylphenyl)-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-1-carboxamide?
The canonical SMILES for (3S)-N-(4-methoxy-3-methylphenyl)-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-1-carboxamide is COc1ccc(NC(=O)N2CC[C@H](Cc3cnn(C)c3)C2)cc1C.
What is the InChIKey of (3S)-N-(4-methoxy-3-methylphenyl)-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-1-carboxamide?
The InChIKey is WHCCADVIHTZLHV-CQSZACIVSA-N. The full InChI is InChI=1S/C18H24N4O2/c1-13-8-16(4-5-17(13)24-3)20-18(23)22-7-6-14(12-22)9-15-10-19-21(2)11-15/h4-5,8,10-11,14H,6-7,9,12H2,1-3H3,(H,20,23)/t14-/m1/s1.
What are the key properties of (3S)-N-(4-methoxy-3-methylphenyl)-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-1-carboxamide?
(3S)-N-(4-methoxy-3-methylphenyl)-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-1-carboxamide has a molecular weight of 328.42 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(4-methoxy-3-methylphenyl)-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 97003801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).