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

C29H36FN5O4 — CID 129025334

IUPACethyl 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
SMILESCCOC(=O)c1cnn(-c2cccc(-c3cccc(OC4CCOCC4)c3F)c2)c1C(CC)/C(N)=C/N(C)N
InChIInChI=1S/C29H36FN5O4/c1-4-22(25(31)18-34(3)32)28-24(29(36)38-5-2)17-33-35(28)20-9-6-8-19(16-20)23-10-7-11-26(27(23)30)39-21-12-14-37-15-13-21/h6-11,16-18,21-22H,4-5,12-15,31-32H2,1-3H3/b25-18-
InChIKeyHLGHAUASTJAQDT-BWAHOGKJSA-N
MW537.64 g/mol
LogP4.51
Rot. Bonds10

About 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

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 (PubChem CID 129025334) has the molecular formula C29H36FN5O4 and a molecular weight of 537.64 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 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
PubChem CID129025334
Molecular FormulaC29H36FN5O4
Molecular Weight537.64 g/mol
Exact Mass537.28
IUPAC Nameethyl 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
SMILESCCOC(=O)c1cnn(-c2cccc(-c3cccc(OC4CCOCC4)c3F)c2)c1C(CC)/C(N)=C/N(C)N
InChIInChI=1S/C29H36FN5O4/c1-4-22(25(31)18-34(3)32)28-24(29(36)38-5-2)17-33-35(28)20-9-6-8-19(16-20)23-10-7-11-26(27(23)30)39-21-12-14-37-15-13-21/h6-11,16-18,21-22H,4-5,12-15,31-32H2,1-3H3/b25-18-
InChIKeyHLGHAUASTJAQDT-BWAHOGKJSA-N
XLogP4.51
TPSA117.86 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.64
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-[cyclopropylmethyl(methyl)carbamoyl]-2-fluorophenyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 126754211
ethyl 1-[3-[3-[(1S)-1-cyclohexylethoxy]-2-fluorophenyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate
CID 126754409
ethyl 5-[2-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]cyclopropyl]-1-[3-(3-hydroxyphenyl)phenyl]pyrazole-4-carboxylate
CID 129024850
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-[2-fluoro-3-(hydroxymethyl)phenyl]phenyl]-5-[(1S,2S)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate
CID 129025326
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 1-(3,4-dichlorophenyl)-5-(difluoromethyl)pyrazole-4-carboxylate
CID 63235195
ethyl 1-[3-[3-(3,5-dimethylpiperidine-1-carbonyl)-2-fluorophenyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate
CID 126754869
ethyl 1-(4-chlorophenyl)-5-(difluoromethyl)pyrazole-4-carboxylate
CID 63235067
ethyl 5-chloro-1-(3-ethylphenyl)pyrazole-4-carboxylate
CID 21289696
3-[3-(5-cyclopropyl-4-methoxycarbonylpyrazol-1-yl)phenyl]-2-fluorobenzoic acid
CID 126754407

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)c1cnn(-c2cccc(-c3cccc(OC4CCOCC4)c3F)c2)c1C(CC)/C(N)=C/N(C)N.
What is the InChIKey of 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?
The InChIKey is HLGHAUASTJAQDT-BWAHOGKJSA-N. The full InChI is InChI=1S/C29H36FN5O4/c1-4-22(25(31)18-34(3)32)28-24(29(36)38-5-2)17-33-35(28)20-9-6-8-19(16-20)23-10-7-11-26(27(23)30)39-21-12-14-37-15-13-21/h6-11,16-18,21-22H,4-5,12-15,31-32H2,1-3H3/b25-18-.
What are the key properties of 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?
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 has a molecular weight of 537.64 g/mol, XLogP of 4.51, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 129025334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).