3-(4-ethoxyphenyl)-N-[(1-methylpiperidin-4-ylidene)amino]-1H-pyrazole-5-carboxamide

C18H23N5O2 — CID 4593003

IUPAC3-(4-ethoxyphenyl)-N-[(1-methylpiperidin-4-ylidene)amino]-1H-pyrazole-5-carboxamide
SMILESCCOc1ccc(-c2cc(C(=O)NN=C3CCN(C)CC3)[nH]n2)cc1
InChIInChI=1S/C18H23N5O2/c1-3-25-15-6-4-13(5-7-15)16-12-17(21-20-16)18(24)22-19-14-8-10-23(2)11-9-14/h4-7,12H,3,8-11H2,1-2H3,(H,20,21)(H,22,24)
InChIKeyWREKJUWZXXPTJJ-UHFFFAOYSA-N
MW341.42 g/mol
LogP2.29
Rot. Bonds5

About 3-(4-ethoxyphenyl)-N-[(1-methylpiperidin-4-ylidene)amino]-1H-pyrazole-5-carboxamide

3-(4-ethoxyphenyl)-N-[(1-methylpiperidin-4-ylidene)amino]-1H-pyrazole-5-carboxamide (PubChem CID 4593003) has the molecular formula C18H23N5O2 and a molecular weight of 341.42 g/mol. Its IUPAC name is 3-(4-ethoxyphenyl)-N-[(1-methylpiperidin-4-ylidene)amino]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(4-ethoxyphenyl)-N-[(1-methylpiperidin-4-ylidene)amino]-1H-pyrazole-5-carboxamide
PubChem CID4593003
Molecular FormulaC18H23N5O2
Molecular Weight341.42 g/mol
Exact Mass341.19
IUPAC Name3-(4-ethoxyphenyl)-N-[(1-methylpiperidin-4-ylidene)amino]-1H-pyrazole-5-carboxamide
SMILESCCOc1ccc(-c2cc(C(=O)NN=C3CCN(C)CC3)[nH]n2)cc1
InChIInChI=1S/C18H23N5O2/c1-3-25-15-6-4-13(5-7-15)16-12-17(21-20-16)18(24)22-19-14-8-10-23(2)11-9-14/h4-7,12H,3,8-11H2,1-2H3,(H,20,21)(H,22,24)
InChIKeyWREKJUWZXXPTJJ-UHFFFAOYSA-N
XLogP2.29
TPSA82.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.42
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(4-ethoxyphenyl)-N-[(1-methylpiperidin-4-ylidene)amino]-1H-pyrazole-5-carboxamide?
The IUPAC name of 3-(4-ethoxyphenyl)-N-[(1-methylpiperidin-4-ylidene)amino]-1H-pyrazole-5-carboxamide (CID 4593003) is 3-(4-ethoxyphenyl)-N-[(1-methylpiperidin-4-ylidene)amino]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 3-(4-ethoxyphenyl)-N-[(1-methylpiperidin-4-ylidene)amino]-1H-pyrazole-5-carboxamide?
The canonical SMILES for 3-(4-ethoxyphenyl)-N-[(1-methylpiperidin-4-ylidene)amino]-1H-pyrazole-5-carboxamide is CCOc1ccc(-c2cc(C(=O)NN=C3CCN(C)CC3)[nH]n2)cc1.
What is the InChIKey of 3-(4-ethoxyphenyl)-N-[(1-methylpiperidin-4-ylidene)amino]-1H-pyrazole-5-carboxamide?
The InChIKey is WREKJUWZXXPTJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O2/c1-3-25-15-6-4-13(5-7-15)16-12-17(21-20-16)18(24)22-19-14-8-10-23(2)11-9-14/h4-7,12H,3,8-11H2,1-2H3,(H,20,21)(H,22,24).
What are the key properties of 3-(4-ethoxyphenyl)-N-[(1-methylpiperidin-4-ylidene)amino]-1H-pyrazole-5-carboxamide?
3-(4-ethoxyphenyl)-N-[(1-methylpiperidin-4-ylidene)amino]-1H-pyrazole-5-carboxamide has a molecular weight of 341.42 g/mol, XLogP of 2.29, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethoxyphenyl)-N-[(1-methylpiperidin-4-ylidene)amino]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 4593003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).