(2R)-N-(4-butylphenyl)-2-cyano-3-(1-methylpyrazol-4-yl)-3-oxopropanamide

C18H20N4O2 — CID 98423665

IUPAC(2R)-N-(4-butylphenyl)-2-cyano-3-(1-methylpyrazol-4-yl)-3-oxopropanamide
SMILESCCCCc1ccc(NC(=O)[C@H](C#N)C(=O)c2cnn(C)c2)cc1
InChIInChI=1S/C18H20N4O2/c1-3-4-5-13-6-8-15(9-7-13)21-18(24)16(10-19)17(23)14-11-20-22(2)12-14/h6-9,11-12,16H,3-5H2,1-2H3,(H,21,24)/t16-/m1/s1
InChIKeyVGIZSUVVPVETNX-MRXNPFEDSA-N
MW324.38 g/mol
LogP2.72
Rot. Bonds7

About (2R)-N-(4-butylphenyl)-2-cyano-3-(1-methylpyrazol-4-yl)-3-oxopropanamide

(2R)-N-(4-butylphenyl)-2-cyano-3-(1-methylpyrazol-4-yl)-3-oxopropanamide (PubChem CID 98423665) has the molecular formula C18H20N4O2 and a molecular weight of 324.38 g/mol. Its IUPAC name is (2R)-N-(4-butylphenyl)-2-cyano-3-(1-methylpyrazol-4-yl)-3-oxopropanamide.

Molecular Properties

Compound Name(2R)-N-(4-butylphenyl)-2-cyano-3-(1-methylpyrazol-4-yl)-3-oxopropanamide
PubChem CID98423665
Molecular FormulaC18H20N4O2
Molecular Weight324.38 g/mol
Exact Mass324.16
IUPAC Name(2R)-N-(4-butylphenyl)-2-cyano-3-(1-methylpyrazol-4-yl)-3-oxopropanamide
SMILESCCCCc1ccc(NC(=O)[C@H](C#N)C(=O)c2cnn(C)c2)cc1
InChIInChI=1S/C18H20N4O2/c1-3-4-5-13-6-8-15(9-7-13)21-18(24)16(10-19)17(23)14-11-20-22(2)12-14/h6-9,11-12,16H,3-5H2,1-2H3,(H,21,24)/t16-/m1/s1
InChIKeyVGIZSUVVPVETNX-MRXNPFEDSA-N
XLogP2.72
TPSA87.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-hydroxy-2-(1-methylpyrazol-4-yl)-N-(4-pentylphenyl)acetamide
CID 124744485
(2S)-N-(4-butylphenyl)-2-(methylamino)propanamide
CID 94434276
[2-(4-butylphenyl)-2-oxoethyl] 1-methylpyrazole-4-carboxylate
CID 55425856
1-methyl-N-[4-(methylaminomethyl)phenyl]pyrazole-4-carboxamide
CID 106909878
2-bromo-N-(4-butylphenyl)butanamide
CID 63463837
N,N'-bis(4-butylphenyl)oxamide
CID 3438016
(2R)-2-amino-N-(4-butylphenyl)-3-methylbutanamide
CID 79011565
2-amino-N-(4-butylphenyl)pentanamide
CID 43650280
2-butyl-N-(1-methylpyrazol-4-yl)hexanamide
CID 139359487
3-amino-2-methyl-N-(4-pentylphenyl)propanamide
CID 62670377
(2R)-N-(4-butylphenyl)-2-methoxy-2-phenylacetamide
CID 2207661
2-[4-[(1-methylpyrazol-4-yl)carbamoylamino]phenyl]acetic acid
CID 61199619

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(4-butylphenyl)-2-cyano-3-(1-methylpyrazol-4-yl)-3-oxopropanamide?
The IUPAC name of (2R)-N-(4-butylphenyl)-2-cyano-3-(1-methylpyrazol-4-yl)-3-oxopropanamide (CID 98423665) is (2R)-N-(4-butylphenyl)-2-cyano-3-(1-methylpyrazol-4-yl)-3-oxopropanamide.
What is the SMILES notation for (2R)-N-(4-butylphenyl)-2-cyano-3-(1-methylpyrazol-4-yl)-3-oxopropanamide?
The canonical SMILES for (2R)-N-(4-butylphenyl)-2-cyano-3-(1-methylpyrazol-4-yl)-3-oxopropanamide is CCCCc1ccc(NC(=O)[C@H](C#N)C(=O)c2cnn(C)c2)cc1.
What is the InChIKey of (2R)-N-(4-butylphenyl)-2-cyano-3-(1-methylpyrazol-4-yl)-3-oxopropanamide?
The InChIKey is VGIZSUVVPVETNX-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H20N4O2/c1-3-4-5-13-6-8-15(9-7-13)21-18(24)16(10-19)17(23)14-11-20-22(2)12-14/h6-9,11-12,16H,3-5H2,1-2H3,(H,21,24)/t16-/m1/s1.
What are the key properties of (2R)-N-(4-butylphenyl)-2-cyano-3-(1-methylpyrazol-4-yl)-3-oxopropanamide?
(2R)-N-(4-butylphenyl)-2-cyano-3-(1-methylpyrazol-4-yl)-3-oxopropanamide has a molecular weight of 324.38 g/mol, XLogP of 2.72, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(4-butylphenyl)-2-cyano-3-(1-methylpyrazol-4-yl)-3-oxopropanamide is sourced from PubChem (CID 98423665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).