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

C16H20N4O3 — CID 135476871

IUPAC3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide
SMILESCOc1cc(/C=N/NC(=O)CCc2c(C)n[nH]c2C)ccc1O
InChIInChI=1S/C16H20N4O3/c1-10-13(11(2)19-18-10)5-7-16(22)20-17-9-12-4-6-14(21)15(8-12)23-3/h4,6,8-9,21H,5,7H2,1-3H3,(H,18,19)(H,20,22)/b17-9+
InChIKeyGRSCPLPFOACHST-RQZCQDPDSA-N
MW316.36 g/mol
LogP1.82
Rot. Bonds6

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

3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide (PubChem CID 135476871) has the molecular formula C16H20N4O3 and a molecular weight of 316.36 g/mol. Its IUPAC name is 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide.

Molecular Properties

Compound Name3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide
PubChem CID135476871
Molecular FormulaC16H20N4O3
Molecular Weight316.36 g/mol
Exact Mass316.15
IUPAC Name3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide
SMILESCOc1cc(/C=N/NC(=O)CCc2c(C)n[nH]c2C)ccc1O
InChIInChI=1S/C16H20N4O3/c1-10-13(11(2)19-18-10)5-7-16(22)20-17-9-12-4-6-14(21)15(8-12)23-3/h4,6,8-9,21H,5,7H2,1-3H3,(H,18,19)(H,20,22)/b17-9+
InChIKeyGRSCPLPFOACHST-RQZCQDPDSA-N
XLogP1.82
TPSA99.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', '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 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide?
The IUPAC name of 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide (CID 135476871) is 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide.
What is the SMILES notation for 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide?
The canonical SMILES for 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide is COc1cc(/C=N/NC(=O)CCc2c(C)n[nH]c2C)ccc1O.
What is the InChIKey of 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide?
The InChIKey is GRSCPLPFOACHST-RQZCQDPDSA-N. The full InChI is InChI=1S/C16H20N4O3/c1-10-13(11(2)19-18-10)5-7-16(22)20-17-9-12-4-6-14(21)15(8-12)23-3/h4,6,8-9,21H,5,7H2,1-3H3,(H,18,19)(H,20,22)/b17-9+.
What are the key properties of 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide?
3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide has a molecular weight of 316.36 g/mol, XLogP of 1.82, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide is sourced from PubChem (CID 135476871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).