(E)-N-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(1-ethyl-5-methylpyrazol-4-yl)prop-2-enamide

C21H23Cl2N5O — CID 1001224

IUPAC(E)-N-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(1-ethyl-5-methylpyrazol-4-yl)prop-2-enamide
SMILESCCn1ncc(/C=C/C(=O)Nc2c(C)nn(Cc3ccc(Cl)cc3Cl)c2C)c1C
InChIInChI=1S/C21H23Cl2N5O/c1-5-27-14(3)16(11-24-27)7-9-20(29)25-21-13(2)26-28(15(21)4)12-17-6-8-18(22)10-19(17)23/h6-11H,5,12H2,1-4H3,(H,25,29)/b9-7+
InChIKeyLDFMBRATPCNHEC-VQHVLOKHSA-N
MW432.36 g/mol
LogP5.03
Rot. Bonds6

About (E)-N-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(1-ethyl-5-methylpyrazol-4-yl)prop-2-enamide

(E)-N-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(1-ethyl-5-methylpyrazol-4-yl)prop-2-enamide (PubChem CID 1001224) has the molecular formula C21H23Cl2N5O and a molecular weight of 432.36 g/mol. Its IUPAC name is (E)-N-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(1-ethyl-5-methylpyrazol-4-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(1-ethyl-5-methylpyrazol-4-yl)prop-2-enamide
PubChem CID1001224
Molecular FormulaC21H23Cl2N5O
Molecular Weight432.36 g/mol
Exact Mass431.13
IUPAC Name(E)-N-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(1-ethyl-5-methylpyrazol-4-yl)prop-2-enamide
SMILESCCn1ncc(/C=C/C(=O)Nc2c(C)nn(Cc3ccc(Cl)cc3Cl)c2C)c1C
InChIInChI=1S/C21H23Cl2N5O/c1-5-27-14(3)16(11-24-27)7-9-20(29)25-21-13(2)26-28(15(21)4)12-17-6-8-18(22)10-19(17)23/h6-11H,5,12H2,1-4H3,(H,25,29)/b9-7+
InChIKeyLDFMBRATPCNHEC-VQHVLOKHSA-N
XLogP5.03
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.36
LogP ≤ 55.03
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-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(1-ethyl-5-methylpyrazol-4-yl)prop-2-enamide?
The IUPAC name of (E)-N-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(1-ethyl-5-methylpyrazol-4-yl)prop-2-enamide (CID 1001224) is (E)-N-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(1-ethyl-5-methylpyrazol-4-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(1-ethyl-5-methylpyrazol-4-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(1-ethyl-5-methylpyrazol-4-yl)prop-2-enamide is CCn1ncc(/C=C/C(=O)Nc2c(C)nn(Cc3ccc(Cl)cc3Cl)c2C)c1C.
What is the InChIKey of (E)-N-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(1-ethyl-5-methylpyrazol-4-yl)prop-2-enamide?
The InChIKey is LDFMBRATPCNHEC-VQHVLOKHSA-N. The full InChI is InChI=1S/C21H23Cl2N5O/c1-5-27-14(3)16(11-24-27)7-9-20(29)25-21-13(2)26-28(15(21)4)12-17-6-8-18(22)10-19(17)23/h6-11H,5,12H2,1-4H3,(H,25,29)/b9-7+.
What are the key properties of (E)-N-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(1-ethyl-5-methylpyrazol-4-yl)prop-2-enamide?
(E)-N-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(1-ethyl-5-methylpyrazol-4-yl)prop-2-enamide has a molecular weight of 432.36 g/mol, XLogP of 5.03, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(1-ethyl-5-methylpyrazol-4-yl)prop-2-enamide is sourced from PubChem (CID 1001224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).