2-(dimethylamino)ethyl 5-[(E)-(3-cyclopropyloxy-5-oxo-1H-pyrazol-4-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

C18H24N4O4 — CID 135724087

IUPAC2-(dimethylamino)ethyl 5-[(E)-(3-cyclopropyloxy-5-oxo-1H-pyrazol-4-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCc1[nH]c(/C=C2/C(=O)NN=C2OC2CC2)c(C)c1C(=O)OCCN(C)C
InChIInChI=1S/C18H24N4O4/c1-10-14(9-13-16(23)20-21-17(13)26-12-5-6-12)19-11(2)15(10)18(24)25-8-7-22(3)4/h9,12,19H,5-8H2,1-4H3,(H,20,23)/b13-9-
InChIKeyPFDYRIXTHPRNLE-LCYFTJDESA-N
MW360.41 g/mol
LogP1.36
Rot. Bonds6

About 2-(dimethylamino)ethyl 5-[(E)-(3-cyclopropyloxy-5-oxo-1H-pyrazol-4-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

2-(dimethylamino)ethyl 5-[(E)-(3-cyclopropyloxy-5-oxo-1H-pyrazol-4-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 135724087) has the molecular formula C18H24N4O4 and a molecular weight of 360.41 g/mol. Its IUPAC name is 2-(dimethylamino)ethyl 5-[(E)-(3-cyclopropyloxy-5-oxo-1H-pyrazol-4-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Name2-(dimethylamino)ethyl 5-[(E)-(3-cyclopropyloxy-5-oxo-1H-pyrazol-4-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID135724087
Molecular FormulaC18H24N4O4
Molecular Weight360.41 g/mol
Exact Mass360.18
IUPAC Name2-(dimethylamino)ethyl 5-[(E)-(3-cyclopropyloxy-5-oxo-1H-pyrazol-4-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCc1[nH]c(/C=C2/C(=O)NN=C2OC2CC2)c(C)c1C(=O)OCCN(C)C
InChIInChI=1S/C18H24N4O4/c1-10-14(9-13-16(23)20-21-17(13)26-12-5-6-12)19-11(2)15(10)18(24)25-8-7-22(3)4/h9,12,19H,5-8H2,1-4H3,(H,20,23)/b13-9-
InChIKeyPFDYRIXTHPRNLE-LCYFTJDESA-N
XLogP1.36
TPSA96.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-[(E)-(3-cyclopropyloxy-5-oxo-1H-pyrazol-4-ylidene)methyl]-1H-pyrrole-3,4-dicarboxylate
CID 135724116
5-[(3-cyclopropyl-5-oxo-1H-pyrazol-4-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid
CID 152771247
ethyl 5-[(E)-[3-(3-aminophenyl)-5-oxo-1H-pyrazol-4-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 135724129
ethyl 2,4-dimethyl-5-[(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxylate
CID 5654
N-[2-(dimethylamino)ethyl]-5-[[3-[2-(4-hydroxyphenyl)ethyl]-5-oxo-1H-pyrazol-4-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
CID 150481161
N-[2-(dimethylamino)ethyl]-2,4-dimethyl-5-[(E)-(5-oxo-3-pyrazin-2-yl-1H-pyrazol-4-ylidene)methyl]-1H-pyrrole-3-carboxamide
CID 135724335
diethyl 2-[(3-ethoxy-5-oxo-1H-pyrazol-4-ylidene)methyl]-1H-pyrrole-3,4-dicarboxylate
CID 136658370
(4Z)-3-cyclopropyloxy-4-[[5-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]-1H-pyrazol-5-one
CID 135626046
ethyl 5-[(5-iodo-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 57131850
ethane;ethyl 2,4-dimethyl-5-[(Z)-(6-methyl-2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxylate
CID 178003007
diethyl 2-[(3-cyclopropyl-5-oxo-1H-pyrazol-4-ylidene)methyl]-1H-pyrrole-3,4-dicarboxylate
CID 152766314
ethane;ethyl 5-[(Z)-(5-amino-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 178003020

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)ethyl 5-[(E)-(3-cyclopropyloxy-5-oxo-1H-pyrazol-4-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of 2-(dimethylamino)ethyl 5-[(E)-(3-cyclopropyloxy-5-oxo-1H-pyrazol-4-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 135724087) is 2-(dimethylamino)ethyl 5-[(E)-(3-cyclopropyloxy-5-oxo-1H-pyrazol-4-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for 2-(dimethylamino)ethyl 5-[(E)-(3-cyclopropyloxy-5-oxo-1H-pyrazol-4-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for 2-(dimethylamino)ethyl 5-[(E)-(3-cyclopropyloxy-5-oxo-1H-pyrazol-4-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is Cc1[nH]c(/C=C2/C(=O)NN=C2OC2CC2)c(C)c1C(=O)OCCN(C)C.
What is the InChIKey of 2-(dimethylamino)ethyl 5-[(E)-(3-cyclopropyloxy-5-oxo-1H-pyrazol-4-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is PFDYRIXTHPRNLE-LCYFTJDESA-N. The full InChI is InChI=1S/C18H24N4O4/c1-10-14(9-13-16(23)20-21-17(13)26-12-5-6-12)19-11(2)15(10)18(24)25-8-7-22(3)4/h9,12,19H,5-8H2,1-4H3,(H,20,23)/b13-9-.
What are the key properties of 2-(dimethylamino)ethyl 5-[(E)-(3-cyclopropyloxy-5-oxo-1H-pyrazol-4-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
2-(dimethylamino)ethyl 5-[(E)-(3-cyclopropyloxy-5-oxo-1H-pyrazol-4-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 360.41 g/mol, XLogP of 1.36, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)ethyl 5-[(E)-(3-cyclopropyloxy-5-oxo-1H-pyrazol-4-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 135724087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).