ethyl 5-[[(Z)-2,3-diphenylprop-2-enoyl]amino]-1-methylpyrazole-4-carboxylate

C22H21N3O3 — CID 108761554

IUPACethyl 5-[[(Z)-2,3-diphenylprop-2-enoyl]amino]-1-methylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C)c1NC(=O)/C(=C\c1ccccc1)c1ccccc1
InChIInChI=1S/C22H21N3O3/c1-3-28-22(27)19-15-23-25(2)20(19)24-21(26)18(17-12-8-5-9-13-17)14-16-10-6-4-7-11-16/h4-15H,3H2,1-2H3,(H,24,26)/b18-14-
InChIKeyUBQRDLRRUNQHSV-JXAWBTAJSA-N
MW375.43 g/mol
LogP3.78
Rot. Bonds6

About ethyl 5-[[(Z)-2,3-diphenylprop-2-enoyl]amino]-1-methylpyrazole-4-carboxylate

ethyl 5-[[(Z)-2,3-diphenylprop-2-enoyl]amino]-1-methylpyrazole-4-carboxylate (PubChem CID 108761554) has the molecular formula C22H21N3O3 and a molecular weight of 375.43 g/mol. Its IUPAC name is ethyl 5-[[(Z)-2,3-diphenylprop-2-enoyl]amino]-1-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[(Z)-2,3-diphenylprop-2-enoyl]amino]-1-methylpyrazole-4-carboxylate
PubChem CID108761554
Molecular FormulaC22H21N3O3
Molecular Weight375.43 g/mol
Exact Mass375.16
IUPAC Nameethyl 5-[[(Z)-2,3-diphenylprop-2-enoyl]amino]-1-methylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C)c1NC(=O)/C(=C\c1ccccc1)c1ccccc1
InChIInChI=1S/C22H21N3O3/c1-3-28-22(27)19-15-23-25(2)20(19)24-21(26)18(17-12-8-5-9-13-17)14-16-10-6-4-7-11-16/h4-15H,3H2,1-2H3,(H,24,26)/b18-14-
InChIKeyUBQRDLRRUNQHSV-JXAWBTAJSA-N
XLogP3.78
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-[[(E)-3-(4-ethoxyphenyl)-2-phenylprop-2-enoyl]amino]-1-methylpyrazole-4-carboxylate
CID 108761562
ethyl 2-[[(E)-2,3-diphenylprop-2-enoyl]amino]benzoate
CID 19165915
ethyl 5-[(2-benzamidoacetyl)amino]-1-methylpyrazole-4-carboxylate
CID 108761488
ethyl 5-(3,3-diphenylpropanoylamino)-1-methylpyrazole-4-carboxylate
CID 108738872
ethyl N-[(Z)-2,3-diphenylprop-2-enoyl]carbamate
CID 11289421
ethyl 5-[(2-iodobenzoyl)amino]-1-methylpyrazole-4-carboxylate
CID 108761486
ethyl 2-[[(E)-3-(4-methoxyphenyl)-2-phenylprop-2-enoyl]amino]benzoate
CID 1316307
ethyl 5-(2,2-dimethylpropanoylamino)-1-methylpyrazole-4-carboxylate
CID 110460718
ethyl 5-[(2-cyanoacetyl)amino]-1-methylpyrazole-4-carboxylate
CID 110459593
ethyl 5-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]-1-methylpyrazole-4-carboxylate
CID 108761536
ethyl 5-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-1-methylpyrazole-4-carboxylate
CID 17444705
ethyl 5-[(3-cyanobenzoyl)amino]-1-methylpyrazole-4-carboxylate
CID 108738870

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[(Z)-2,3-diphenylprop-2-enoyl]amino]-1-methylpyrazole-4-carboxylate?
The IUPAC name of ethyl 5-[[(Z)-2,3-diphenylprop-2-enoyl]amino]-1-methylpyrazole-4-carboxylate (CID 108761554) is ethyl 5-[[(Z)-2,3-diphenylprop-2-enoyl]amino]-1-methylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[[(Z)-2,3-diphenylprop-2-enoyl]amino]-1-methylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-[[(Z)-2,3-diphenylprop-2-enoyl]amino]-1-methylpyrazole-4-carboxylate is CCOC(=O)c1cnn(C)c1NC(=O)/C(=C\c1ccccc1)c1ccccc1.
What is the InChIKey of ethyl 5-[[(Z)-2,3-diphenylprop-2-enoyl]amino]-1-methylpyrazole-4-carboxylate?
The InChIKey is UBQRDLRRUNQHSV-JXAWBTAJSA-N. The full InChI is InChI=1S/C22H21N3O3/c1-3-28-22(27)19-15-23-25(2)20(19)24-21(26)18(17-12-8-5-9-13-17)14-16-10-6-4-7-11-16/h4-15H,3H2,1-2H3,(H,24,26)/b18-14-.
What are the key properties of ethyl 5-[[(Z)-2,3-diphenylprop-2-enoyl]amino]-1-methylpyrazole-4-carboxylate?
ethyl 5-[[(Z)-2,3-diphenylprop-2-enoyl]amino]-1-methylpyrazole-4-carboxylate has a molecular weight of 375.43 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[(Z)-2,3-diphenylprop-2-enoyl]amino]-1-methylpyrazole-4-carboxylate is sourced from PubChem (CID 108761554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).