N-[(E)-(2-ethoxyphenyl)methylideneamino]-5-propan-2-yl-1H-pyrazole-3-carboxamide

C16H20N4O2 — CID 6880667

IUPACN-[(E)-(2-ethoxyphenyl)methylideneamino]-5-propan-2-yl-1H-pyrazole-3-carboxamide
SMILESCCOc1ccccc1/C=N/NC(=O)c1cc(C(C)C)[nH]n1
InChIInChI=1S/C16H20N4O2/c1-4-22-15-8-6-5-7-12(15)10-17-20-16(21)14-9-13(11(2)3)18-19-14/h5-11H,4H2,1-3H3,(H,18,19)(H,20,21)/b17-10+
InChIKeyLHXSIRMAEIXLFR-LICLKQGHSA-N
MW300.36 g/mol
LogP2.70
Rot. Bonds6

About N-[(E)-(2-ethoxyphenyl)methylideneamino]-5-propan-2-yl-1H-pyrazole-3-carboxamide

N-[(E)-(2-ethoxyphenyl)methylideneamino]-5-propan-2-yl-1H-pyrazole-3-carboxamide (PubChem CID 6880667) has the molecular formula C16H20N4O2 and a molecular weight of 300.36 g/mol. Its IUPAC name is N-[(E)-(2-ethoxyphenyl)methylideneamino]-5-propan-2-yl-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(E)-(2-ethoxyphenyl)methylideneamino]-5-propan-2-yl-1H-pyrazole-3-carboxamide
PubChem CID6880667
Molecular FormulaC16H20N4O2
Molecular Weight300.36 g/mol
Exact Mass300.16
IUPAC NameN-[(E)-(2-ethoxyphenyl)methylideneamino]-5-propan-2-yl-1H-pyrazole-3-carboxamide
SMILESCCOc1ccccc1/C=N/NC(=O)c1cc(C(C)C)[nH]n1
InChIInChI=1S/C16H20N4O2/c1-4-22-15-8-6-5-7-12(15)10-17-20-16(21)14-9-13(11(2)3)18-19-14/h5-11H,4H2,1-3H3,(H,18,19)(H,20,21)/b17-10+
InChIKeyLHXSIRMAEIXLFR-LICLKQGHSA-N
XLogP2.70
TPSA79.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 N-[(E)-(2-ethoxyphenyl)methylideneamino]-5-propan-2-yl-1H-pyrazole-3-carboxamide?
The IUPAC name of N-[(E)-(2-ethoxyphenyl)methylideneamino]-5-propan-2-yl-1H-pyrazole-3-carboxamide (CID 6880667) is N-[(E)-(2-ethoxyphenyl)methylideneamino]-5-propan-2-yl-1H-pyrazole-3-carboxamide.
What is the SMILES notation for N-[(E)-(2-ethoxyphenyl)methylideneamino]-5-propan-2-yl-1H-pyrazole-3-carboxamide?
The canonical SMILES for N-[(E)-(2-ethoxyphenyl)methylideneamino]-5-propan-2-yl-1H-pyrazole-3-carboxamide is CCOc1ccccc1/C=N/NC(=O)c1cc(C(C)C)[nH]n1.
What is the InChIKey of N-[(E)-(2-ethoxyphenyl)methylideneamino]-5-propan-2-yl-1H-pyrazole-3-carboxamide?
The InChIKey is LHXSIRMAEIXLFR-LICLKQGHSA-N. The full InChI is InChI=1S/C16H20N4O2/c1-4-22-15-8-6-5-7-12(15)10-17-20-16(21)14-9-13(11(2)3)18-19-14/h5-11H,4H2,1-3H3,(H,18,19)(H,20,21)/b17-10+.
What are the key properties of N-[(E)-(2-ethoxyphenyl)methylideneamino]-5-propan-2-yl-1H-pyrazole-3-carboxamide?
N-[(E)-(2-ethoxyphenyl)methylideneamino]-5-propan-2-yl-1H-pyrazole-3-carboxamide has a molecular weight of 300.36 g/mol, XLogP of 2.70, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2-ethoxyphenyl)methylideneamino]-5-propan-2-yl-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 6880667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).