(2R)-2-(2-methylfuran-3-carbonyl)-3-(3-methyl-1-phenylpyrazol-4-yl)-3-oxopropanenitrile

C19H15N3O3 — CID 98130243

IUPAC(2R)-2-(2-methylfuran-3-carbonyl)-3-(3-methyl-1-phenylpyrazol-4-yl)-3-oxopropanenitrile
SMILESCc1nn(-c2ccccc2)cc1C(=O)[C@@H](C#N)C(=O)c1ccoc1C
InChIInChI=1S/C19H15N3O3/c1-12-17(11-22(21-12)14-6-4-3-5-7-14)19(24)16(10-20)18(23)15-8-9-25-13(15)2/h3-9,11,16H,1-2H3/t16-/m0/s1
InChIKeySGOADARXSOSQKH-INIZCTEOSA-N
MW333.35 g/mol
LogP3.29
Rot. Bonds5

About (2R)-2-(2-methylfuran-3-carbonyl)-3-(3-methyl-1-phenylpyrazol-4-yl)-3-oxopropanenitrile

(2R)-2-(2-methylfuran-3-carbonyl)-3-(3-methyl-1-phenylpyrazol-4-yl)-3-oxopropanenitrile (PubChem CID 98130243) has the molecular formula C19H15N3O3 and a molecular weight of 333.35 g/mol. Its IUPAC name is (2R)-2-(2-methylfuran-3-carbonyl)-3-(3-methyl-1-phenylpyrazol-4-yl)-3-oxopropanenitrile.

Molecular Properties

Compound Name(2R)-2-(2-methylfuran-3-carbonyl)-3-(3-methyl-1-phenylpyrazol-4-yl)-3-oxopropanenitrile
PubChem CID98130243
Molecular FormulaC19H15N3O3
Molecular Weight333.35 g/mol
Exact Mass333.11
IUPAC Name(2R)-2-(2-methylfuran-3-carbonyl)-3-(3-methyl-1-phenylpyrazol-4-yl)-3-oxopropanenitrile
SMILESCc1nn(-c2ccccc2)cc1C(=O)[C@@H](C#N)C(=O)c1ccoc1C
InChIInChI=1S/C19H15N3O3/c1-12-17(11-22(21-12)14-6-4-3-5-7-14)19(24)16(10-20)18(23)15-8-9-25-13(15)2/h3-9,11,16H,1-2H3/t16-/m0/s1
InChIKeySGOADARXSOSQKH-INIZCTEOSA-N
XLogP3.29
TPSA88.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.35
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(2-methylfuran-3-carbonyl)propanedinitrile
CID 112732057
(2R)-2-(2-methylfuran-3-carbonyl)-3-(2-methyl-1H-indol-3-yl)-3-oxopropanenitrile
CID 98449853
2-[cyclopropyl-(3-methyl-1-phenylpyrazole-4-carbonyl)amino]acetic acid
CID 119195118
2-[(3-methyl-1-phenylpyrazole-4-carbonyl)-(2-methylpropyl)amino]acetic acid
CID 119193123
3-methyl-1-phenylpyrazole-4-carbothioamide
CID 15166191
2-cyclopropyl-2-[(3-methyl-1-phenylpyrazole-4-carbonyl)amino]acetic acid
CID 119213678
methyl (3-methyl-1-phenylpyrazol-4-yl) carbonate
CID 67453633
2-methyl-1-(2-methylfuran-3-yl)propan-1-one
CID 104789309
2-(3-methyl-1-phenylpyrazol-4-yl)propanoic acid
CID 83894109
N-(1-aminopropan-2-yl)-N,3-dimethyl-1-phenylpyrazole-4-carboxamide
CID 119583661
3-[methyl-(3-methyl-1-phenylpyrazole-4-carbonyl)amino]propanoic acid
CID 119232920
2-(4-amino-6-anilino-1,3,5-triazin-2-yl)-3-(2-methylfuran-3-yl)-3-oxopropanenitrile
CID 56814916

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(2-methylfuran-3-carbonyl)-3-(3-methyl-1-phenylpyrazol-4-yl)-3-oxopropanenitrile?
The IUPAC name of (2R)-2-(2-methylfuran-3-carbonyl)-3-(3-methyl-1-phenylpyrazol-4-yl)-3-oxopropanenitrile (CID 98130243) is (2R)-2-(2-methylfuran-3-carbonyl)-3-(3-methyl-1-phenylpyrazol-4-yl)-3-oxopropanenitrile.
What is the SMILES notation for (2R)-2-(2-methylfuran-3-carbonyl)-3-(3-methyl-1-phenylpyrazol-4-yl)-3-oxopropanenitrile?
The canonical SMILES for (2R)-2-(2-methylfuran-3-carbonyl)-3-(3-methyl-1-phenylpyrazol-4-yl)-3-oxopropanenitrile is Cc1nn(-c2ccccc2)cc1C(=O)[C@@H](C#N)C(=O)c1ccoc1C.
What is the InChIKey of (2R)-2-(2-methylfuran-3-carbonyl)-3-(3-methyl-1-phenylpyrazol-4-yl)-3-oxopropanenitrile?
The InChIKey is SGOADARXSOSQKH-INIZCTEOSA-N. The full InChI is InChI=1S/C19H15N3O3/c1-12-17(11-22(21-12)14-6-4-3-5-7-14)19(24)16(10-20)18(23)15-8-9-25-13(15)2/h3-9,11,16H,1-2H3/t16-/m0/s1.
What are the key properties of (2R)-2-(2-methylfuran-3-carbonyl)-3-(3-methyl-1-phenylpyrazol-4-yl)-3-oxopropanenitrile?
(2R)-2-(2-methylfuran-3-carbonyl)-3-(3-methyl-1-phenylpyrazol-4-yl)-3-oxopropanenitrile has a molecular weight of 333.35 g/mol, XLogP of 3.29, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(2-methylfuran-3-carbonyl)-3-(3-methyl-1-phenylpyrazol-4-yl)-3-oxopropanenitrile is sourced from PubChem (CID 98130243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).