5-cyclopropyl-N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide

C16H18N4O3 — CID 135439776

IUPAC5-cyclopropyl-N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide
SMILESCCOc1cc(/C=N/NC(=O)c2cc(C3CC3)[nH]n2)ccc1O
InChIInChI=1S/C16H18N4O3/c1-2-23-15-7-10(3-6-14(15)21)9-17-20-16(22)13-8-12(18-19-13)11-4-5-11/h3,6-9,11,21H,2,4-5H2,1H3,(H,18,19)(H,20,22)/b17-9+
InChIKeyNYVRNIAUWFMNQE-RQZCQDPDSA-N
MW314.35 g/mol
LogP2.16
Rot. Bonds6

About 5-cyclopropyl-N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide

5-cyclopropyl-N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide (PubChem CID 135439776) has the molecular formula C16H18N4O3 and a molecular weight of 314.35 g/mol. Its IUPAC name is 5-cyclopropyl-N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound Name5-cyclopropyl-N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide
PubChem CID135439776
Molecular FormulaC16H18N4O3
Molecular Weight314.35 g/mol
Exact Mass314.14
IUPAC Name5-cyclopropyl-N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide
SMILESCCOc1cc(/C=N/NC(=O)c2cc(C3CC3)[nH]n2)ccc1O
InChIInChI=1S/C16H18N4O3/c1-2-23-15-7-10(3-6-14(15)21)9-17-20-16(22)13-8-12(18-19-13)11-4-5-11/h3,6-9,11,21H,2,4-5H2,1H3,(H,18,19)(H,20,22)/b17-9+
InChIKeyNYVRNIAUWFMNQE-RQZCQDPDSA-N
XLogP2.16
TPSA99.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.35
LogP ≤ 52.16
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 5-cyclopropyl-N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide?
The IUPAC name of 5-cyclopropyl-N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide (CID 135439776) is 5-cyclopropyl-N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide.
What is the SMILES notation for 5-cyclopropyl-N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide?
The canonical SMILES for 5-cyclopropyl-N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide is CCOc1cc(/C=N/NC(=O)c2cc(C3CC3)[nH]n2)ccc1O.
What is the InChIKey of 5-cyclopropyl-N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide?
The InChIKey is NYVRNIAUWFMNQE-RQZCQDPDSA-N. The full InChI is InChI=1S/C16H18N4O3/c1-2-23-15-7-10(3-6-14(15)21)9-17-20-16(22)13-8-12(18-19-13)11-4-5-11/h3,6-9,11,21H,2,4-5H2,1H3,(H,18,19)(H,20,22)/b17-9+.
What are the key properties of 5-cyclopropyl-N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide?
5-cyclopropyl-N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide has a molecular weight of 314.35 g/mol, XLogP of 2.16, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 135439776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).