ethyl 5-[2-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]cyclopropyl]-1-[3-(3-hydroxyphenyl)phenyl]pyrazole-4-carboxylate

C24H27N5O3 — CID 129024850

IUPACethyl 5-[2-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]cyclopropyl]-1-[3-(3-hydroxyphenyl)phenyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2cccc(-c3cccc(O)c3)c2)c1C1CC1/C(N)=C/N(C)N
InChIInChI=1S/C24H27N5O3/c1-3-32-24(31)21-13-27-29(23(21)20-12-19(20)22(25)14-28(2)26)17-8-4-6-15(10-17)16-7-5-9-18(30)11-16/h4-11,13-14,19-20,30H,3,12,25-26H2,1-2H3/b22-14-
InChIKeySUYXQMFYCNEJQU-HMAPJEAMSA-N
MW433.51 g/mol
LogP3.13
Rot. Bonds7

About ethyl 5-[2-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]cyclopropyl]-1-[3-(3-hydroxyphenyl)phenyl]pyrazole-4-carboxylate

ethyl 5-[2-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]cyclopropyl]-1-[3-(3-hydroxyphenyl)phenyl]pyrazole-4-carboxylate (PubChem CID 129024850) has the molecular formula C24H27N5O3 and a molecular weight of 433.51 g/mol. Its IUPAC name is ethyl 5-[2-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]cyclopropyl]-1-[3-(3-hydroxyphenyl)phenyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[2-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]cyclopropyl]-1-[3-(3-hydroxyphenyl)phenyl]pyrazole-4-carboxylate
PubChem CID129024850
Molecular FormulaC24H27N5O3
Molecular Weight433.51 g/mol
Exact Mass433.21
IUPAC Nameethyl 5-[2-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]cyclopropyl]-1-[3-(3-hydroxyphenyl)phenyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2cccc(-c3cccc(O)c3)c2)c1C1CC1/C(N)=C/N(C)N
InChIInChI=1S/C24H27N5O3/c1-3-32-24(31)21-13-27-29(23(21)20-12-19(20)22(25)14-28(2)26)17-8-4-6-15(10-17)16-7-5-9-18(30)11-16/h4-11,13-14,19-20,30H,3,12,25-26H2,1-2H3/b22-14-
InChIKeySUYXQMFYCNEJQU-HMAPJEAMSA-N
XLogP3.13
TPSA119.63 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-[(1R)-2-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]cyclopropyl]-1-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]pyrazole-4-carboxylate
CID 135135849
methyl 5-[2-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]cyclopropyl]-1-(3-bromo-5-methylphenyl)pyrazole-4-carboxylate
CID 129025028
ethyl 1-[3-(3-hydrazinylphenyl)phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate
CID 139351705
ethyl 1-[3-[3-[cyclopropylmethyl(methyl)carbamoyl]-2-fluorophenyl]phenyl]-5-[(2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate
CID 140918716
ethyl 1-[3-[3-(chloromethyl)phenyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate;methyl 1-[3-[3-(chloromethyl)phenyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate
CID 158154832
ethyl 1-[3-[2-fluoro-3-(hydroxymethyl)phenyl]phenyl]-5-[(1S,2S)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate
CID 129025326
5-[2-[(Z)-1-amino-2-(methylamino)ethenyl]cyclopropyl]-1-[3-[3-[(2-methylpropan-2-yl)oxy]phenyl]phenyl]pyrazole-4-carboxylic acid
CID 145289724
ethyl 5-cyclopropyl-1-[3-[3-(6,6-dimethyl-4,5-dihydrocyclopenta[d]pyrazol-1-yl)phenyl]phenyl]pyrazole-4-carboxylate
CID 126754558
ethyl 1-[3-[2-fluoro-3-(oxan-4-yloxy)phenyl]phenyl]-5-[2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate
CID 126754198
ethyl 1-[3-[3-[cyclohexyl(methyl)carbamoyl]cyclohexen-1-yl]phenyl]-5-cyclopropylpyrazole-4-carboxylate
CID 126749383
ethyl 1-[3-[2-fluoro-3-(piperidine-1-carbonyl)phenyl]phenyl]-5-[(1S,2S)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate
CID 129025489
ethyl 5-[(Z)-2-amino-1-[amino(methyl)amino]pent-1-en-3-yl]-1-[3-[2-fluoro-3-(oxan-4-yloxy)phenyl]phenyl]pyrazole-4-carboxylate
CID 129025334

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]cyclopropyl]-1-[3-(3-hydroxyphenyl)phenyl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-[2-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]cyclopropyl]-1-[3-(3-hydroxyphenyl)phenyl]pyrazole-4-carboxylate (CID 129024850) is ethyl 5-[2-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]cyclopropyl]-1-[3-(3-hydroxyphenyl)phenyl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[2-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]cyclopropyl]-1-[3-(3-hydroxyphenyl)phenyl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-[2-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]cyclopropyl]-1-[3-(3-hydroxyphenyl)phenyl]pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2cccc(-c3cccc(O)c3)c2)c1C1CC1/C(N)=C/N(C)N.
What is the InChIKey of ethyl 5-[2-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]cyclopropyl]-1-[3-(3-hydroxyphenyl)phenyl]pyrazole-4-carboxylate?
The InChIKey is SUYXQMFYCNEJQU-HMAPJEAMSA-N. The full InChI is InChI=1S/C24H27N5O3/c1-3-32-24(31)21-13-27-29(23(21)20-12-19(20)22(25)14-28(2)26)17-8-4-6-15(10-17)16-7-5-9-18(30)11-16/h4-11,13-14,19-20,30H,3,12,25-26H2,1-2H3/b22-14-.
What are the key properties of ethyl 5-[2-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]cyclopropyl]-1-[3-(3-hydroxyphenyl)phenyl]pyrazole-4-carboxylate?
ethyl 5-[2-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]cyclopropyl]-1-[3-(3-hydroxyphenyl)phenyl]pyrazole-4-carboxylate has a molecular weight of 433.51 g/mol, XLogP of 3.13, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]cyclopropyl]-1-[3-(3-hydroxyphenyl)phenyl]pyrazole-4-carboxylate is sourced from PubChem (CID 129024850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).