[(E)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 1-methylpyrazole-4-carboxylate

C14H15N5O4 — CID 51569990

IUPAC[(E)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 1-methylpyrazole-4-carboxylate
SMILESCn1cc(C(=O)O/N=C(/N)c2ccc(OCC(N)=O)cc2)cn1
InChIInChI=1S/C14H15N5O4/c1-19-7-10(6-17-19)14(21)23-18-13(16)9-2-4-11(5-3-9)22-8-12(15)20/h2-7H,8H2,1H3,(H2,15,20)(H2,16,18)
InChIKeyYAHWTFPVUBPMSB-UHFFFAOYSA-N
MW317.31 g/mol
LogP-0.24
Rot. Bonds6

About [(E)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 1-methylpyrazole-4-carboxylate

[(E)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 1-methylpyrazole-4-carboxylate (PubChem CID 51569990) has the molecular formula C14H15N5O4 and a molecular weight of 317.31 g/mol. Its IUPAC name is [(E)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 1-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[(E)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 1-methylpyrazole-4-carboxylate
PubChem CID51569990
Molecular FormulaC14H15N5O4
Molecular Weight317.31 g/mol
Exact Mass317.11
IUPAC Name[(E)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 1-methylpyrazole-4-carboxylate
SMILESCn1cc(C(=O)O/N=C(/N)c2ccc(OCC(N)=O)cc2)cn1
InChIInChI=1S/C14H15N5O4/c1-19-7-10(6-17-19)14(21)23-18-13(16)9-2-4-11(5-3-9)22-8-12(15)20/h2-7H,8H2,1H3,(H2,15,20)(H2,16,18)
InChIKeyYAHWTFPVUBPMSB-UHFFFAOYSA-N
XLogP-0.24
TPSA134.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.31
LogP ≤ 5-0.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(E)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 1-methylpyrazole-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

[(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 4-bromobenzoate
CID 19298217
[(E)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 4-chloro-1-ethylpyrazole-3-carboxylate
CID 51425409
[(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 2-(4-bromopyrazol-1-yl)propanoate
CID 19298456
[(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] (E)-3-(1-ethylpyrazol-4-yl)prop-2-enoate
CID 19295870
[(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 2-ethylbutanoate
CID 19298228
[(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 3-(pyrazol-1-ylmethyl)benzoate
CID 19298430
[(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]benzoate
CID 19298406
2-(4-propoxyphenoxy)ethyl 1-methylpyrazole-4-carboxylate
CID 55426024
[(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 3,5-bis(methylsulfanyl)-1,2-thiazole-4-carboxylate
CID 19298284
[(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 3,3,3-trifluoro-2-(trifluoromethyl)propanoate
CID 19298416
[(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 4-[(4-chloro-3-methylphenoxy)methyl]benzoate
CID 19298404
3-(4-fluorophenoxy)propyl 1-methylpyrazole-4-carboxylate
CID 55425736

Frequently Asked Questions

What is the IUPAC name of [(E)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 1-methylpyrazole-4-carboxylate?
The IUPAC name of [(E)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 1-methylpyrazole-4-carboxylate (CID 51569990) is [(E)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 1-methylpyrazole-4-carboxylate.
What is the SMILES notation for [(E)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 1-methylpyrazole-4-carboxylate?
The canonical SMILES for [(E)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 1-methylpyrazole-4-carboxylate is Cn1cc(C(=O)O/N=C(/N)c2ccc(OCC(N)=O)cc2)cn1.
What is the InChIKey of [(E)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 1-methylpyrazole-4-carboxylate?
The InChIKey is YAHWTFPVUBPMSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5O4/c1-19-7-10(6-17-19)14(21)23-18-13(16)9-2-4-11(5-3-9)22-8-12(15)20/h2-7H,8H2,1H3,(H2,15,20)(H2,16,18).
What are the key properties of [(E)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 1-methylpyrazole-4-carboxylate?
[(E)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 1-methylpyrazole-4-carboxylate has a molecular weight of 317.31 g/mol, XLogP of -0.24, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 1-methylpyrazole-4-carboxylate is sourced from PubChem (CID 51569990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).