(2R)-2-cyano-3-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-oxo-N-prop-2-enylpropanamide

C19H20N4O2 — CID 98472195

IUPAC(2R)-2-cyano-3-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-oxo-N-prop-2-enylpropanamide
SMILESC=CCNC(=O)[C@H](C#N)C(=O)c1cccc(Cn2nc(C)cc2C)c1
InChIInChI=1S/C19H20N4O2/c1-4-8-21-19(25)17(11-20)18(24)16-7-5-6-15(10-16)12-23-14(3)9-13(2)22-23/h4-7,9-10,17H,1,8,12H2,2-3H3,(H,21,25)/t17-/m1/s1
InChIKeyFPNMJOHMHMKJCC-QGZVFWFLSA-N
MW336.40 g/mol
LogP2.17
Rot. Bonds7

About (2R)-2-cyano-3-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-oxo-N-prop-2-enylpropanamide

(2R)-2-cyano-3-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-oxo-N-prop-2-enylpropanamide (PubChem CID 98472195) has the molecular formula C19H20N4O2 and a molecular weight of 336.40 g/mol. Its IUPAC name is (2R)-2-cyano-3-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-oxo-N-prop-2-enylpropanamide.

Molecular Properties

Compound Name(2R)-2-cyano-3-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-oxo-N-prop-2-enylpropanamide
PubChem CID98472195
Molecular FormulaC19H20N4O2
Molecular Weight336.40 g/mol
Exact Mass336.16
IUPAC Name(2R)-2-cyano-3-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-oxo-N-prop-2-enylpropanamide
SMILESC=CCNC(=O)[C@H](C#N)C(=O)c1cccc(Cn2nc(C)cc2C)c1
InChIInChI=1S/C19H20N4O2/c1-4-8-21-19(25)17(11-20)18(24)16-7-5-6-15(10-16)12-23-14(3)9-13(2)22-23/h4-7,9-10,17H,1,8,12H2,2-3H3,(H,21,25)/t17-/m1/s1
InChIKeyFPNMJOHMHMKJCC-QGZVFWFLSA-N
XLogP2.17
TPSA87.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.40
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(1-hydroxycyclopentyl)methyl]benzamide
CID 111331403
3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]benzamide
CID 3572912
3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-(3-hydroxybutyl)-N-methylbenzamide
CID 111695849
3-[(3,5-dimethylpyrazol-1-yl)methyl]-N,N-bis(2-methoxyethyl)benzamide
CID 56822003
3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(Z)-(2-methylphenyl)methylideneamino]benzamide
CID 5397578
3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(E)-pyridin-4-ylmethylideneamino]benzamide
CID 6874622
N-[2-(dimethylamino)-2-oxoethyl]-3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-ethylbenzamide
CID 51102355
N'-[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]-2-hydroxybenzohydrazide
CID 51128117
(2R)-2-cyano-3-oxo-N-prop-2-enyl-3-(3,4,5-trifluorophenyl)propanamide
CID 98361673
3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-(4-fluorophenyl)sulfonylbenzamide
CID 110166622
N-[4-(2-amino-2-oxoethyl)phenyl]-3-[(3,5-dimethylpyrazol-1-yl)methyl]benzamide
CID 47084051
N-[(Z)-(4-chlorophenyl)methylideneamino]-3-[(3,5-dimethylpyrazol-1-yl)methyl]benzamide
CID 6106433

Frequently Asked Questions

What is the IUPAC name of (2R)-2-cyano-3-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-oxo-N-prop-2-enylpropanamide?
The IUPAC name of (2R)-2-cyano-3-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-oxo-N-prop-2-enylpropanamide (CID 98472195) is (2R)-2-cyano-3-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-oxo-N-prop-2-enylpropanamide.
What is the SMILES notation for (2R)-2-cyano-3-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-oxo-N-prop-2-enylpropanamide?
The canonical SMILES for (2R)-2-cyano-3-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-oxo-N-prop-2-enylpropanamide is C=CCNC(=O)[C@H](C#N)C(=O)c1cccc(Cn2nc(C)cc2C)c1.
What is the InChIKey of (2R)-2-cyano-3-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-oxo-N-prop-2-enylpropanamide?
The InChIKey is FPNMJOHMHMKJCC-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H20N4O2/c1-4-8-21-19(25)17(11-20)18(24)16-7-5-6-15(10-16)12-23-14(3)9-13(2)22-23/h4-7,9-10,17H,1,8,12H2,2-3H3,(H,21,25)/t17-/m1/s1.
What are the key properties of (2R)-2-cyano-3-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-oxo-N-prop-2-enylpropanamide?
(2R)-2-cyano-3-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-oxo-N-prop-2-enylpropanamide has a molecular weight of 336.40 g/mol, XLogP of 2.17, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-cyano-3-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-oxo-N-prop-2-enylpropanamide is sourced from PubChem (CID 98472195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).