(E)-N-[(4-chloro-1-methylpyrazol-5-yl)methyl]-3-[4-methoxy-3-(phenoxymethyl)phenyl]prop-2-enamide

C22H22ClN3O3 — CID 19322741

IUPAC(E)-N-[(4-chloro-1-methylpyrazol-5-yl)methyl]-3-[4-methoxy-3-(phenoxymethyl)phenyl]prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)NCc2c(Cl)cnn2C)cc1COc1ccccc1
InChIInChI=1S/C22H22ClN3O3/c1-26-20(19(23)13-25-26)14-24-22(27)11-9-16-8-10-21(28-2)17(12-16)15-29-18-6-4-3-5-7-18/h3-13H,14-15H2,1-2H3,(H,24,27)/b11-9+
InChIKeyWYUMCRCMTOZGHP-PKNBQFBNSA-N
MW411.89 g/mol
LogP3.99
Rot. Bonds8

About (E)-N-[(4-chloro-1-methylpyrazol-5-yl)methyl]-3-[4-methoxy-3-(phenoxymethyl)phenyl]prop-2-enamide

(E)-N-[(4-chloro-1-methylpyrazol-5-yl)methyl]-3-[4-methoxy-3-(phenoxymethyl)phenyl]prop-2-enamide (PubChem CID 19322741) has the molecular formula C22H22ClN3O3 and a molecular weight of 411.89 g/mol. Its IUPAC name is (E)-N-[(4-chloro-1-methylpyrazol-5-yl)methyl]-3-[4-methoxy-3-(phenoxymethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(4-chloro-1-methylpyrazol-5-yl)methyl]-3-[4-methoxy-3-(phenoxymethyl)phenyl]prop-2-enamide
PubChem CID19322741
Molecular FormulaC22H22ClN3O3
Molecular Weight411.89 g/mol
Exact Mass411.13
IUPAC Name(E)-N-[(4-chloro-1-methylpyrazol-5-yl)methyl]-3-[4-methoxy-3-(phenoxymethyl)phenyl]prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)NCc2c(Cl)cnn2C)cc1COc1ccccc1
InChIInChI=1S/C22H22ClN3O3/c1-26-20(19(23)13-25-26)14-24-22(27)11-9-16-8-10-21(28-2)17(12-16)15-29-18-6-4-3-5-7-18/h3-13H,14-15H2,1-2H3,(H,24,27)/b11-9+
InChIKeyWYUMCRCMTOZGHP-PKNBQFBNSA-N
XLogP3.99
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.89
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[(4-chloro-1-methylpyrazol-5-yl)methyl]-3-[4-methoxy-3-(phenoxymethyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-N-[(4-chloro-1-methylpyrazol-5-yl)methyl]-3-[4-methoxy-3-(phenoxymethyl)phenyl]prop-2-enamide (CID 19322741) is (E)-N-[(4-chloro-1-methylpyrazol-5-yl)methyl]-3-[4-methoxy-3-(phenoxymethyl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-[(4-chloro-1-methylpyrazol-5-yl)methyl]-3-[4-methoxy-3-(phenoxymethyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-[(4-chloro-1-methylpyrazol-5-yl)methyl]-3-[4-methoxy-3-(phenoxymethyl)phenyl]prop-2-enamide is COc1ccc(/C=C/C(=O)NCc2c(Cl)cnn2C)cc1COc1ccccc1.
What is the InChIKey of (E)-N-[(4-chloro-1-methylpyrazol-5-yl)methyl]-3-[4-methoxy-3-(phenoxymethyl)phenyl]prop-2-enamide?
The InChIKey is WYUMCRCMTOZGHP-PKNBQFBNSA-N. The full InChI is InChI=1S/C22H22ClN3O3/c1-26-20(19(23)13-25-26)14-24-22(27)11-9-16-8-10-21(28-2)17(12-16)15-29-18-6-4-3-5-7-18/h3-13H,14-15H2,1-2H3,(H,24,27)/b11-9+.
What are the key properties of (E)-N-[(4-chloro-1-methylpyrazol-5-yl)methyl]-3-[4-methoxy-3-(phenoxymethyl)phenyl]prop-2-enamide?
(E)-N-[(4-chloro-1-methylpyrazol-5-yl)methyl]-3-[4-methoxy-3-(phenoxymethyl)phenyl]prop-2-enamide has a molecular weight of 411.89 g/mol, XLogP of 3.99, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(4-chloro-1-methylpyrazol-5-yl)methyl]-3-[4-methoxy-3-(phenoxymethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 19322741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).