3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]propanamide

C18H24N4O4 — CID 5343112

IUPAC3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]propanamide
SMILESCOc1cc(OC)c(OC)cc1/C=N/NC(=O)CCc1c(C)n[nH]c1C
InChIInChI=1S/C18H24N4O4/c1-11-14(12(2)21-20-11)6-7-18(23)22-19-10-13-8-16(25-4)17(26-5)9-15(13)24-3/h8-10H,6-7H2,1-5H3,(H,20,21)(H,22,23)/b19-10+
InChIKeyANNKNYUIHNXQGF-VXLYETTFSA-N
MW360.41 g/mol
LogP2.14
Rot. Bonds8

About 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]propanamide

3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]propanamide (PubChem CID 5343112) has the molecular formula C18H24N4O4 and a molecular weight of 360.41 g/mol. Its IUPAC name is 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]propanamide.

Molecular Properties

Compound Name3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]propanamide
PubChem CID5343112
Molecular FormulaC18H24N4O4
Molecular Weight360.41 g/mol
Exact Mass360.18
IUPAC Name3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]propanamide
SMILESCOc1cc(OC)c(OC)cc1/C=N/NC(=O)CCc1c(C)n[nH]c1C
InChIInChI=1S/C18H24N4O4/c1-11-14(12(2)21-20-11)6-7-18(23)22-19-10-13-8-16(25-4)17(26-5)9-15(13)24-3/h8-10H,6-7H2,1-5H3,(H,20,21)(H,22,23)/b19-10+
InChIKeyANNKNYUIHNXQGF-VXLYETTFSA-N
XLogP2.14
TPSA97.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]propanamide?
The IUPAC name of 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]propanamide (CID 5343112) is 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]propanamide.
What is the SMILES notation for 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]propanamide?
The canonical SMILES for 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]propanamide is COc1cc(OC)c(OC)cc1/C=N/NC(=O)CCc1c(C)n[nH]c1C.
What is the InChIKey of 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]propanamide?
The InChIKey is ANNKNYUIHNXQGF-VXLYETTFSA-N. The full InChI is InChI=1S/C18H24N4O4/c1-11-14(12(2)21-20-11)6-7-18(23)22-19-10-13-8-16(25-4)17(26-5)9-15(13)24-3/h8-10H,6-7H2,1-5H3,(H,20,21)(H,22,23)/b19-10+.
What are the key properties of 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]propanamide?
3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]propanamide has a molecular weight of 360.41 g/mol, XLogP of 2.14, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]propanamide is sourced from PubChem (CID 5343112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).