(2S)-1-[(5-methoxy-4-oxopyran-2-yl)methyl]-N-(3-pyrazol-1-ylphenyl)pyrrolidine-2-carboxamide

C21H22N4O4 — CID 72838971

IUPAC(2S)-1-[(5-methoxy-4-oxopyran-2-yl)methyl]-N-(3-pyrazol-1-ylphenyl)pyrrolidine-2-carboxamide
SMILESCOc1coc(CN2CCC[C@H]2C(=O)Nc2cccc(-n3cccn3)c2)cc1=O
InChIInChI=1S/C21H22N4O4/c1-28-20-14-29-17(12-19(20)26)13-24-9-3-7-18(24)21(27)23-15-5-2-6-16(11-15)25-10-4-8-22-25/h2,4-6,8,10-12,14,18H,3,7,9,13H2,1H3,(H,23,27)/t18-/m0/s1
InChIKeyMKADTEKAUDILMB-SFHVURJKSA-N
MW394.43 g/mol
LogP2.44
Rot. Bonds6

About (2S)-1-[(5-methoxy-4-oxopyran-2-yl)methyl]-N-(3-pyrazol-1-ylphenyl)pyrrolidine-2-carboxamide

(2S)-1-[(5-methoxy-4-oxopyran-2-yl)methyl]-N-(3-pyrazol-1-ylphenyl)pyrrolidine-2-carboxamide (PubChem CID 72838971) has the molecular formula C21H22N4O4 and a molecular weight of 394.43 g/mol. Its IUPAC name is (2S)-1-[(5-methoxy-4-oxopyran-2-yl)methyl]-N-(3-pyrazol-1-ylphenyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(5-methoxy-4-oxopyran-2-yl)methyl]-N-(3-pyrazol-1-ylphenyl)pyrrolidine-2-carboxamide
PubChem CID72838971
Molecular FormulaC21H22N4O4
Molecular Weight394.43 g/mol
Exact Mass394.16
IUPAC Name(2S)-1-[(5-methoxy-4-oxopyran-2-yl)methyl]-N-(3-pyrazol-1-ylphenyl)pyrrolidine-2-carboxamide
SMILESCOc1coc(CN2CCC[C@H]2C(=O)Nc2cccc(-n3cccn3)c2)cc1=O
InChIInChI=1S/C21H22N4O4/c1-28-20-14-29-17(12-19(20)26)13-24-9-3-7-18(24)21(27)23-15-5-2-6-16(11-15)25-10-4-8-22-25/h2,4-6,8,10-12,14,18H,3,7,9,13H2,1H3,(H,23,27)/t18-/m0/s1
InChIKeyMKADTEKAUDILMB-SFHVURJKSA-N
XLogP2.44
TPSA89.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-(3-methylbut-2-enyl)-N-(3-pyrazol-1-ylphenyl)pyrrolidine-2-carboxamide
CID 45216712
(2S)-1-(2,2-dimethylpropyl)-N-(3-pyrazol-1-ylphenyl)pyrrolidine-2-carboxamide
CID 25366994
(2R)-1-(1H-imidazol-2-ylmethyl)-N-(3-pyrazol-1-ylphenyl)pyrrolidine-2-carboxamide
CID 51657479
(2R)-N-(3-pyrazol-1-ylphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
CID 42292661
1-[(1-propan-2-ylpyrazol-4-yl)methyl]-N-(3-pyrazol-1-ylphenyl)pyrrolidine-2-carboxamide
CID 45243408
1-[(2-methoxyphenyl)methyl]-N-(4-pyrazol-1-ylphenyl)piperidine-2-carboxamide
CID 45225109
1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-N-(4-pyrazol-1-ylphenyl)piperidine-2-carboxamide
CID 45169050
(2R)-1-N-prop-2-enyl-2-N-(3-pyrazol-1-ylphenyl)pyrrolidine-1,2-dicarboxamide
CID 42595070
(2R)-N-(3-pyrazol-1-ylphenyl)-1-[3-(1H-pyrazol-4-yl)propanoyl]pyrrolidine-2-carboxamide
CID 26390979
1-[(4-methoxyphenyl)methyl]-N-(3-pyrazol-1-ylphenyl)piperidine-3-carboxamide
CID 24819389
(2S)-1-(4-methylphenyl)sulfonyl-N-(3-pyrazol-1-ylphenyl)pyrrolidine-2-carboxamide
CID 55940289
1-[2-(1-methylpyrrol-3-yl)acetyl]-N-(3-pyrazol-1-ylphenyl)pyrrolidine-2-carboxamide
CID 45215654

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(5-methoxy-4-oxopyran-2-yl)methyl]-N-(3-pyrazol-1-ylphenyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(5-methoxy-4-oxopyran-2-yl)methyl]-N-(3-pyrazol-1-ylphenyl)pyrrolidine-2-carboxamide (CID 72838971) is (2S)-1-[(5-methoxy-4-oxopyran-2-yl)methyl]-N-(3-pyrazol-1-ylphenyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(5-methoxy-4-oxopyran-2-yl)methyl]-N-(3-pyrazol-1-ylphenyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(5-methoxy-4-oxopyran-2-yl)methyl]-N-(3-pyrazol-1-ylphenyl)pyrrolidine-2-carboxamide is COc1coc(CN2CCC[C@H]2C(=O)Nc2cccc(-n3cccn3)c2)cc1=O.
What is the InChIKey of (2S)-1-[(5-methoxy-4-oxopyran-2-yl)methyl]-N-(3-pyrazol-1-ylphenyl)pyrrolidine-2-carboxamide?
The InChIKey is MKADTEKAUDILMB-SFHVURJKSA-N. The full InChI is InChI=1S/C21H22N4O4/c1-28-20-14-29-17(12-19(20)26)13-24-9-3-7-18(24)21(27)23-15-5-2-6-16(11-15)25-10-4-8-22-25/h2,4-6,8,10-12,14,18H,3,7,9,13H2,1H3,(H,23,27)/t18-/m0/s1.
What are the key properties of (2S)-1-[(5-methoxy-4-oxopyran-2-yl)methyl]-N-(3-pyrazol-1-ylphenyl)pyrrolidine-2-carboxamide?
(2S)-1-[(5-methoxy-4-oxopyran-2-yl)methyl]-N-(3-pyrazol-1-ylphenyl)pyrrolidine-2-carboxamide has a molecular weight of 394.43 g/mol, XLogP of 2.44, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(5-methoxy-4-oxopyran-2-yl)methyl]-N-(3-pyrazol-1-ylphenyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 72838971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).