N-[3-(4-bromo-1-methylpyrazol-5-yl)anilino]-N-(2-fluorophenyl)formamide

C17H14BrFN4O — CID 87955832

IUPACN-[3-(4-bromo-1-methylpyrazol-5-yl)anilino]-N-(2-fluorophenyl)formamide
SMILESCn1ncc(Br)c1-c1cccc(NN(C=O)c2ccccc2F)c1
InChIInChI=1S/C17H14BrFN4O/c1-22-17(14(18)10-20-22)12-5-4-6-13(9-12)21-23(11-24)16-8-3-2-7-15(16)19/h2-11,21H,1H3
InChIKeyKWCPJGSWQVOGBY-UHFFFAOYSA-N
MW389.23 g/mol
LogP3.98
Rot. Bonds5

About N-[3-(4-bromo-1-methylpyrazol-5-yl)anilino]-N-(2-fluorophenyl)formamide

N-[3-(4-bromo-1-methylpyrazol-5-yl)anilino]-N-(2-fluorophenyl)formamide (PubChem CID 87955832) has the molecular formula C17H14BrFN4O and a molecular weight of 389.23 g/mol. Its IUPAC name is N-[3-(4-bromo-1-methylpyrazol-5-yl)anilino]-N-(2-fluorophenyl)formamide.

Molecular Properties

Compound NameN-[3-(4-bromo-1-methylpyrazol-5-yl)anilino]-N-(2-fluorophenyl)formamide
PubChem CID87955832
Molecular FormulaC17H14BrFN4O
Molecular Weight389.23 g/mol
Exact Mass388.03
IUPAC NameN-[3-(4-bromo-1-methylpyrazol-5-yl)anilino]-N-(2-fluorophenyl)formamide
SMILESCn1ncc(Br)c1-c1cccc(NN(C=O)c2ccccc2F)c1
InChIInChI=1S/C17H14BrFN4O/c1-22-17(14(18)10-20-22)12-5-4-6-13(9-12)21-23(11-24)16-8-3-2-7-15(16)19/h2-11,21H,1H3
InChIKeyKWCPJGSWQVOGBY-UHFFFAOYSA-N
XLogP3.98
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.23
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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-[3-(4-bromo-1-methylpyrazol-5-yl)anilino]-N-(2-fluorophenyl)formamide?
The IUPAC name of N-[3-(4-bromo-1-methylpyrazol-5-yl)anilino]-N-(2-fluorophenyl)formamide (CID 87955832) is N-[3-(4-bromo-1-methylpyrazol-5-yl)anilino]-N-(2-fluorophenyl)formamide.
What is the SMILES notation for N-[3-(4-bromo-1-methylpyrazol-5-yl)anilino]-N-(2-fluorophenyl)formamide?
The canonical SMILES for N-[3-(4-bromo-1-methylpyrazol-5-yl)anilino]-N-(2-fluorophenyl)formamide is Cn1ncc(Br)c1-c1cccc(NN(C=O)c2ccccc2F)c1.
What is the InChIKey of N-[3-(4-bromo-1-methylpyrazol-5-yl)anilino]-N-(2-fluorophenyl)formamide?
The InChIKey is KWCPJGSWQVOGBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrFN4O/c1-22-17(14(18)10-20-22)12-5-4-6-13(9-12)21-23(11-24)16-8-3-2-7-15(16)19/h2-11,21H,1H3.
What are the key properties of N-[3-(4-bromo-1-methylpyrazol-5-yl)anilino]-N-(2-fluorophenyl)formamide?
N-[3-(4-bromo-1-methylpyrazol-5-yl)anilino]-N-(2-fluorophenyl)formamide has a molecular weight of 389.23 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-bromo-1-methylpyrazol-5-yl)anilino]-N-(2-fluorophenyl)formamide is sourced from PubChem (CID 87955832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).