(E)-N-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]-N-methyl-3-thiophen-2-ylprop-2-enamide

C21H22ClN3OS — CID 39762594

IUPAC(E)-N-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]-N-methyl-3-thiophen-2-ylprop-2-enamide
SMILESCc1nn(Cc2ccccc2Cl)c(C)c1CN(C)C(=O)/C=C/c1cccs1
InChIInChI=1S/C21H22ClN3OS/c1-15-19(14-24(3)21(26)11-10-18-8-6-12-27-18)16(2)25(23-15)13-17-7-4-5-9-20(17)22/h4-12H,13-14H2,1-3H3/b11-10+
InChIKeyLXWCIXRAIGXDTK-ZHACJKMWSA-N
MW399.95 g/mol
LogP4.93
Rot. Bonds6

About (E)-N-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]-N-methyl-3-thiophen-2-ylprop-2-enamide

(E)-N-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]-N-methyl-3-thiophen-2-ylprop-2-enamide (PubChem CID 39762594) has the molecular formula C21H22ClN3OS and a molecular weight of 399.95 g/mol. Its IUPAC name is (E)-N-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]-N-methyl-3-thiophen-2-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]-N-methyl-3-thiophen-2-ylprop-2-enamide
PubChem CID39762594
Molecular FormulaC21H22ClN3OS
Molecular Weight399.95 g/mol
Exact Mass399.12
IUPAC Name(E)-N-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]-N-methyl-3-thiophen-2-ylprop-2-enamide
SMILESCc1nn(Cc2ccccc2Cl)c(C)c1CN(C)C(=O)/C=C/c1cccs1
InChIInChI=1S/C21H22ClN3OS/c1-15-19(14-24(3)21(26)11-10-18-8-6-12-27-18)16(2)25(23-15)13-17-7-4-5-9-20(17)22/h4-12H,13-14H2,1-3H3/b11-10+
InChIKeyLXWCIXRAIGXDTK-ZHACJKMWSA-N
XLogP4.93
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.95
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]-N-methyl-3-thiophen-2-ylprop-2-enamide?
The IUPAC name of (E)-N-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]-N-methyl-3-thiophen-2-ylprop-2-enamide (CID 39762594) is (E)-N-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]-N-methyl-3-thiophen-2-ylprop-2-enamide.
What is the SMILES notation for (E)-N-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]-N-methyl-3-thiophen-2-ylprop-2-enamide?
The canonical SMILES for (E)-N-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]-N-methyl-3-thiophen-2-ylprop-2-enamide is Cc1nn(Cc2ccccc2Cl)c(C)c1CN(C)C(=O)/C=C/c1cccs1.
What is the InChIKey of (E)-N-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]-N-methyl-3-thiophen-2-ylprop-2-enamide?
The InChIKey is LXWCIXRAIGXDTK-ZHACJKMWSA-N. The full InChI is InChI=1S/C21H22ClN3OS/c1-15-19(14-24(3)21(26)11-10-18-8-6-12-27-18)16(2)25(23-15)13-17-7-4-5-9-20(17)22/h4-12H,13-14H2,1-3H3/b11-10+.
What are the key properties of (E)-N-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]-N-methyl-3-thiophen-2-ylprop-2-enamide?
(E)-N-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]-N-methyl-3-thiophen-2-ylprop-2-enamide has a molecular weight of 399.95 g/mol, XLogP of 4.93, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]-N-methyl-3-thiophen-2-ylprop-2-enamide is sourced from PubChem (CID 39762594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).