(Z)-2-cyano-3-[5-(4-methylphenyl)-1H-pyrazol-4-yl]-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide

C19H20N4O2 — CID 40609317

IUPAC(Z)-2-cyano-3-[5-(4-methylphenyl)-1H-pyrazol-4-yl]-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide
SMILESCc1ccc(-c2[nH]ncc2/C=C(/C#N)C(=O)NC[C@H]2CCCO2)cc1
InChIInChI=1S/C19H20N4O2/c1-13-4-6-14(7-5-13)18-16(11-22-23-18)9-15(10-20)19(24)21-12-17-3-2-8-25-17/h4-7,9,11,17H,2-3,8,12H2,1H3,(H,21,24)(H,22,23)/b15-9-/t17-/m1/s1
InChIKeyVSHXHSCUVSMUNW-BAPRJRNISA-N
MW336.40 g/mol
LogP2.59
Rot. Bonds5

About (Z)-2-cyano-3-[5-(4-methylphenyl)-1H-pyrazol-4-yl]-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide

(Z)-2-cyano-3-[5-(4-methylphenyl)-1H-pyrazol-4-yl]-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide (PubChem CID 40609317) has the molecular formula C19H20N4O2 and a molecular weight of 336.40 g/mol. Its IUPAC name is (Z)-2-cyano-3-[5-(4-methylphenyl)-1H-pyrazol-4-yl]-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-[5-(4-methylphenyl)-1H-pyrazol-4-yl]-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide
PubChem CID40609317
Molecular FormulaC19H20N4O2
Molecular Weight336.40 g/mol
Exact Mass336.16
IUPAC Name(Z)-2-cyano-3-[5-(4-methylphenyl)-1H-pyrazol-4-yl]-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide
SMILESCc1ccc(-c2[nH]ncc2/C=C(/C#N)C(=O)NC[C@H]2CCCO2)cc1
InChIInChI=1S/C19H20N4O2/c1-13-4-6-14(7-5-13)18-16(11-22-23-18)9-15(10-20)19(24)21-12-17-3-2-8-25-17/h4-7,9,11,17H,2-3,8,12H2,1H3,(H,21,24)(H,22,23)/b15-9-/t17-/m1/s1
InChIKeyVSHXHSCUVSMUNW-BAPRJRNISA-N
XLogP2.59
TPSA90.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.40
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-[5-(4-methylphenyl)-1H-pyrazol-4-yl]-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-[5-(4-methylphenyl)-1H-pyrazol-4-yl]-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide (CID 40609317) is (Z)-2-cyano-3-[5-(4-methylphenyl)-1H-pyrazol-4-yl]-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-[5-(4-methylphenyl)-1H-pyrazol-4-yl]-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-[5-(4-methylphenyl)-1H-pyrazol-4-yl]-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide is Cc1ccc(-c2[nH]ncc2/C=C(/C#N)C(=O)NC[C@H]2CCCO2)cc1.
What is the InChIKey of (Z)-2-cyano-3-[5-(4-methylphenyl)-1H-pyrazol-4-yl]-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide?
The InChIKey is VSHXHSCUVSMUNW-BAPRJRNISA-N. The full InChI is InChI=1S/C19H20N4O2/c1-13-4-6-14(7-5-13)18-16(11-22-23-18)9-15(10-20)19(24)21-12-17-3-2-8-25-17/h4-7,9,11,17H,2-3,8,12H2,1H3,(H,21,24)(H,22,23)/b15-9-/t17-/m1/s1.
What are the key properties of (Z)-2-cyano-3-[5-(4-methylphenyl)-1H-pyrazol-4-yl]-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide?
(Z)-2-cyano-3-[5-(4-methylphenyl)-1H-pyrazol-4-yl]-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide has a molecular weight of 336.40 g/mol, XLogP of 2.59, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-[5-(4-methylphenyl)-1H-pyrazol-4-yl]-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide is sourced from PubChem (CID 40609317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).