N-[(E)-[3-[(4-fluorophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-1H-pyrazole-5-carboxamide

C19H17FN4O3 — CID 6874042

IUPACN-[(E)-[3-[(4-fluorophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-1H-pyrazole-5-carboxamide
SMILESCOc1ccc(/C=N/NC(=O)c2ccn[nH]2)cc1COc1ccc(F)cc1
InChIInChI=1S/C19H17FN4O3/c1-26-18-7-2-13(11-22-24-19(25)17-8-9-21-23-17)10-14(18)12-27-16-5-3-15(20)4-6-16/h2-11H,12H2,1H3,(H,21,23)(H,24,25)/b22-11+
InChIKeyJAVKUOCLMUVLOV-SSDVNMTOSA-N
MW368.37 g/mol
LogP2.90
Rot. Bonds7

About N-[(E)-[3-[(4-fluorophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-1H-pyrazole-5-carboxamide

N-[(E)-[3-[(4-fluorophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-1H-pyrazole-5-carboxamide (PubChem CID 6874042) has the molecular formula C19H17FN4O3 and a molecular weight of 368.37 g/mol. Its IUPAC name is N-[(E)-[3-[(4-fluorophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(E)-[3-[(4-fluorophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-1H-pyrazole-5-carboxamide
PubChem CID6874042
Molecular FormulaC19H17FN4O3
Molecular Weight368.37 g/mol
Exact Mass368.13
IUPAC NameN-[(E)-[3-[(4-fluorophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-1H-pyrazole-5-carboxamide
SMILESCOc1ccc(/C=N/NC(=O)c2ccn[nH]2)cc1COc1ccc(F)cc1
InChIInChI=1S/C19H17FN4O3/c1-26-18-7-2-13(11-22-24-19(25)17-8-9-21-23-17)10-14(18)12-27-16-5-3-15(20)4-6-16/h2-11H,12H2,1H3,(H,21,23)(H,24,25)/b22-11+
InChIKeyJAVKUOCLMUVLOV-SSDVNMTOSA-N
XLogP2.90
TPSA88.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.37
LogP ≤ 52.90
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 N-[(E)-[3-[(4-fluorophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[(E)-[3-[(4-fluorophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-1H-pyrazole-5-carboxamide (CID 6874042) is N-[(E)-[3-[(4-fluorophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[(E)-[3-[(4-fluorophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[(E)-[3-[(4-fluorophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-1H-pyrazole-5-carboxamide is COc1ccc(/C=N/NC(=O)c2ccn[nH]2)cc1COc1ccc(F)cc1.
What is the InChIKey of N-[(E)-[3-[(4-fluorophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-1H-pyrazole-5-carboxamide?
The InChIKey is JAVKUOCLMUVLOV-SSDVNMTOSA-N. The full InChI is InChI=1S/C19H17FN4O3/c1-26-18-7-2-13(11-22-24-19(25)17-8-9-21-23-17)10-14(18)12-27-16-5-3-15(20)4-6-16/h2-11H,12H2,1H3,(H,21,23)(H,24,25)/b22-11+.
What are the key properties of N-[(E)-[3-[(4-fluorophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-1H-pyrazole-5-carboxamide?
N-[(E)-[3-[(4-fluorophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-1H-pyrazole-5-carboxamide has a molecular weight of 368.37 g/mol, XLogP of 2.90, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[3-[(4-fluorophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 6874042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).