ethyl 5-methyl-3-[(2E)-2-[[4-(4-methylpiperazin-1-yl)phenyl]methylidene]hydrazinyl]-1H-pyrazole-4-carboxylate

C19H26N6O2 — CID 25223774

IUPACethyl 5-methyl-3-[(2E)-2-[[4-(4-methylpiperazin-1-yl)phenyl]methylidene]hydrazinyl]-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1c(N/N=C/c2ccc(N3CCN(C)CC3)cc2)n[nH]c1C
InChIInChI=1S/C19H26N6O2/c1-4-27-19(26)17-14(2)21-23-18(17)22-20-13-15-5-7-16(8-6-15)25-11-9-24(3)10-12-25/h5-8,13H,4,9-12H2,1-3H3,(H2,21,22,23)/b20-13+
InChIKeyUPZHPKDAWWONQF-DEDYPNTBSA-N
MW370.46 g/mol
LogP2.09
Rot. Bonds6

About ethyl 5-methyl-3-[(2E)-2-[[4-(4-methylpiperazin-1-yl)phenyl]methylidene]hydrazinyl]-1H-pyrazole-4-carboxylate

ethyl 5-methyl-3-[(2E)-2-[[4-(4-methylpiperazin-1-yl)phenyl]methylidene]hydrazinyl]-1H-pyrazole-4-carboxylate (PubChem CID 25223774) has the molecular formula C19H26N6O2 and a molecular weight of 370.46 g/mol. Its IUPAC name is ethyl 5-methyl-3-[(2E)-2-[[4-(4-methylpiperazin-1-yl)phenyl]methylidene]hydrazinyl]-1H-pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-methyl-3-[(2E)-2-[[4-(4-methylpiperazin-1-yl)phenyl]methylidene]hydrazinyl]-1H-pyrazole-4-carboxylate
PubChem CID25223774
Molecular FormulaC19H26N6O2
Molecular Weight370.46 g/mol
Exact Mass370.21
IUPAC Nameethyl 5-methyl-3-[(2E)-2-[[4-(4-methylpiperazin-1-yl)phenyl]methylidene]hydrazinyl]-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1c(N/N=C/c2ccc(N3CCN(C)CC3)cc2)n[nH]c1C
InChIInChI=1S/C19H26N6O2/c1-4-27-19(26)17-14(2)21-23-18(17)22-20-13-15-5-7-16(8-6-15)25-11-9-24(3)10-12-25/h5-8,13H,4,9-12H2,1-3H3,(H2,21,22,23)/b20-13+
InChIKeyUPZHPKDAWWONQF-DEDYPNTBSA-N
XLogP2.09
TPSA85.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.46
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_anil_di_alk(35)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-3-[(2E)-2-[[4-(4-methylpiperazin-1-yl)phenyl]methylidene]hydrazinyl]-1H-pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-methyl-3-[(2E)-2-[[4-(4-methylpiperazin-1-yl)phenyl]methylidene]hydrazinyl]-1H-pyrazole-4-carboxylate (CID 25223774) is ethyl 5-methyl-3-[(2E)-2-[[4-(4-methylpiperazin-1-yl)phenyl]methylidene]hydrazinyl]-1H-pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-methyl-3-[(2E)-2-[[4-(4-methylpiperazin-1-yl)phenyl]methylidene]hydrazinyl]-1H-pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-methyl-3-[(2E)-2-[[4-(4-methylpiperazin-1-yl)phenyl]methylidene]hydrazinyl]-1H-pyrazole-4-carboxylate is CCOC(=O)c1c(N/N=C/c2ccc(N3CCN(C)CC3)cc2)n[nH]c1C.
What is the InChIKey of ethyl 5-methyl-3-[(2E)-2-[[4-(4-methylpiperazin-1-yl)phenyl]methylidene]hydrazinyl]-1H-pyrazole-4-carboxylate?
The InChIKey is UPZHPKDAWWONQF-DEDYPNTBSA-N. The full InChI is InChI=1S/C19H26N6O2/c1-4-27-19(26)17-14(2)21-23-18(17)22-20-13-15-5-7-16(8-6-15)25-11-9-24(3)10-12-25/h5-8,13H,4,9-12H2,1-3H3,(H2,21,22,23)/b20-13+.
What are the key properties of ethyl 5-methyl-3-[(2E)-2-[[4-(4-methylpiperazin-1-yl)phenyl]methylidene]hydrazinyl]-1H-pyrazole-4-carboxylate?
ethyl 5-methyl-3-[(2E)-2-[[4-(4-methylpiperazin-1-yl)phenyl]methylidene]hydrazinyl]-1H-pyrazole-4-carboxylate has a molecular weight of 370.46 g/mol, XLogP of 2.09, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-3-[(2E)-2-[[4-(4-methylpiperazin-1-yl)phenyl]methylidene]hydrazinyl]-1H-pyrazole-4-carboxylate is sourced from PubChem (CID 25223774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).