(E)-N-(5-chloro-2-morpholin-4-ylphenyl)-3-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-2-cyanoprop-2-enamide

C24H21Cl2N5O2 — CID 24542330

IUPAC(E)-N-(5-chloro-2-morpholin-4-ylphenyl)-3-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-2-cyanoprop-2-enamide
SMILESN#C/C(=C\c1cnn(Cc2ccccc2Cl)c1)C(=O)Nc1cc(Cl)ccc1N1CCOCC1
InChIInChI=1S/C24H21Cl2N5O2/c25-20-5-6-23(30-7-9-33-10-8-30)22(12-20)29-24(32)19(13-27)11-17-14-28-31(15-17)16-18-3-1-2-4-21(18)26/h1-6,11-12,14-15H,7-10,16H2,(H,29,32)/b19-11+
InChIKeyRTENONRSYSMMLS-YBFXNURJSA-N
MW482.37 g/mol
LogP4.62
Rot. Bonds6

About (E)-N-(5-chloro-2-morpholin-4-ylphenyl)-3-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-2-cyanoprop-2-enamide

(E)-N-(5-chloro-2-morpholin-4-ylphenyl)-3-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-2-cyanoprop-2-enamide (PubChem CID 24542330) has the molecular formula C24H21Cl2N5O2 and a molecular weight of 482.37 g/mol. Its IUPAC name is (E)-N-(5-chloro-2-morpholin-4-ylphenyl)-3-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name(E)-N-(5-chloro-2-morpholin-4-ylphenyl)-3-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-2-cyanoprop-2-enamide
PubChem CID24542330
Molecular FormulaC24H21Cl2N5O2
Molecular Weight482.37 g/mol
Exact Mass481.11
IUPAC Name(E)-N-(5-chloro-2-morpholin-4-ylphenyl)-3-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-2-cyanoprop-2-enamide
SMILESN#C/C(=C\c1cnn(Cc2ccccc2Cl)c1)C(=O)Nc1cc(Cl)ccc1N1CCOCC1
InChIInChI=1S/C24H21Cl2N5O2/c25-20-5-6-23(30-7-9-33-10-8-30)22(12-20)29-24(32)19(13-27)11-17-14-28-31(15-17)16-18-3-1-2-4-21(18)26/h1-6,11-12,14-15H,7-10,16H2,(H,29,32)/b19-11+
InChIKeyRTENONRSYSMMLS-YBFXNURJSA-N
XLogP4.62
TPSA83.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.37
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 (E)-N-(5-chloro-2-morpholin-4-ylphenyl)-3-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-2-cyanoprop-2-enamide?
The IUPAC name of (E)-N-(5-chloro-2-morpholin-4-ylphenyl)-3-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-2-cyanoprop-2-enamide (CID 24542330) is (E)-N-(5-chloro-2-morpholin-4-ylphenyl)-3-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-2-cyanoprop-2-enamide.
What is the SMILES notation for (E)-N-(5-chloro-2-morpholin-4-ylphenyl)-3-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-2-cyanoprop-2-enamide?
The canonical SMILES for (E)-N-(5-chloro-2-morpholin-4-ylphenyl)-3-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-2-cyanoprop-2-enamide is N#C/C(=C\c1cnn(Cc2ccccc2Cl)c1)C(=O)Nc1cc(Cl)ccc1N1CCOCC1.
What is the InChIKey of (E)-N-(5-chloro-2-morpholin-4-ylphenyl)-3-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-2-cyanoprop-2-enamide?
The InChIKey is RTENONRSYSMMLS-YBFXNURJSA-N. The full InChI is InChI=1S/C24H21Cl2N5O2/c25-20-5-6-23(30-7-9-33-10-8-30)22(12-20)29-24(32)19(13-27)11-17-14-28-31(15-17)16-18-3-1-2-4-21(18)26/h1-6,11-12,14-15H,7-10,16H2,(H,29,32)/b19-11+.
What are the key properties of (E)-N-(5-chloro-2-morpholin-4-ylphenyl)-3-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-2-cyanoprop-2-enamide?
(E)-N-(5-chloro-2-morpholin-4-ylphenyl)-3-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-2-cyanoprop-2-enamide has a molecular weight of 482.37 g/mol, XLogP of 4.62, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(5-chloro-2-morpholin-4-ylphenyl)-3-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-2-cyanoprop-2-enamide is sourced from PubChem (CID 24542330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).