N-[[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-4-hydroxybenzamide

C18H14ClFN4O2 — CID 2456699

IUPACN-[[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-4-hydroxybenzamide
SMILESCc1nn(-c2ccc(F)cc2)c(Cl)c1C=NNC(=O)c1ccc(O)cc1
InChIInChI=1S/C18H14ClFN4O2/c1-11-16(10-21-22-18(26)12-2-8-15(25)9-3-12)17(19)24(23-11)14-6-4-13(20)5-7-14/h2-10,25H,1H3,(H,22,26)
InChIKeyVATYOGDSBIPGEU-UHFFFAOYSA-N
MW372.79 g/mol
LogP3.44
Rot. Bonds4

About N-[[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-4-hydroxybenzamide

N-[[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-4-hydroxybenzamide (PubChem CID 2456699) has the molecular formula C18H14ClFN4O2 and a molecular weight of 372.79 g/mol. Its IUPAC name is N-[[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-4-hydroxybenzamide.

Molecular Properties

Compound NameN-[[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-4-hydroxybenzamide
PubChem CID2456699
Molecular FormulaC18H14ClFN4O2
Molecular Weight372.79 g/mol
Exact Mass372.08
IUPAC NameN-[[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-4-hydroxybenzamide
SMILESCc1nn(-c2ccc(F)cc2)c(Cl)c1C=NNC(=O)c1ccc(O)cc1
InChIInChI=1S/C18H14ClFN4O2/c1-11-16(10-21-22-18(26)12-2-8-15(25)9-3-12)17(19)24(23-11)14-6-4-13(20)5-7-14/h2-10,25H,1H3,(H,22,26)
InChIKeyVATYOGDSBIPGEU-UHFFFAOYSA-N
XLogP3.44
TPSA79.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.79
LogP ≤ 53.44
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-[[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-4-hydroxybenzamide?
The IUPAC name of N-[[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-4-hydroxybenzamide (CID 2456699) is N-[[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-4-hydroxybenzamide.
What is the SMILES notation for N-[[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-4-hydroxybenzamide?
The canonical SMILES for N-[[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-4-hydroxybenzamide is Cc1nn(-c2ccc(F)cc2)c(Cl)c1C=NNC(=O)c1ccc(O)cc1.
What is the InChIKey of N-[[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-4-hydroxybenzamide?
The InChIKey is VATYOGDSBIPGEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClFN4O2/c1-11-16(10-21-22-18(26)12-2-8-15(25)9-3-12)17(19)24(23-11)14-6-4-13(20)5-7-14/h2-10,25H,1H3,(H,22,26).
What are the key properties of N-[[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-4-hydroxybenzamide?
N-[[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-4-hydroxybenzamide has a molecular weight of 372.79 g/mol, XLogP of 3.44, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-4-hydroxybenzamide is sourced from PubChem (CID 2456699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).