N-[3-(4-bromo-1-methylpyrazol-3-yl)anilino]-N-(4-cyanophenyl)formamide

C18H14BrN5O — CID 87458892

IUPACN-[3-(4-bromo-1-methylpyrazol-3-yl)anilino]-N-(4-cyanophenyl)formamide
SMILESCn1cc(Br)c(-c2cccc(NN(C=O)c3ccc(C#N)cc3)c2)n1
InChIInChI=1S/C18H14BrN5O/c1-23-11-17(19)18(22-23)14-3-2-4-15(9-14)21-24(12-25)16-7-5-13(10-20)6-8-16/h2-9,11-12,21H,1H3
InChIKeyLABBDXOLZJLAIP-UHFFFAOYSA-N
MW396.25 g/mol
LogP3.71
Rot. Bonds5

About N-[3-(4-bromo-1-methylpyrazol-3-yl)anilino]-N-(4-cyanophenyl)formamide

N-[3-(4-bromo-1-methylpyrazol-3-yl)anilino]-N-(4-cyanophenyl)formamide (PubChem CID 87458892) has the molecular formula C18H14BrN5O and a molecular weight of 396.25 g/mol. Its IUPAC name is N-[3-(4-bromo-1-methylpyrazol-3-yl)anilino]-N-(4-cyanophenyl)formamide.

Molecular Properties

Compound NameN-[3-(4-bromo-1-methylpyrazol-3-yl)anilino]-N-(4-cyanophenyl)formamide
PubChem CID87458892
Molecular FormulaC18H14BrN5O
Molecular Weight396.25 g/mol
Exact Mass395.04
IUPAC NameN-[3-(4-bromo-1-methylpyrazol-3-yl)anilino]-N-(4-cyanophenyl)formamide
SMILESCn1cc(Br)c(-c2cccc(NN(C=O)c3ccc(C#N)cc3)c2)n1
InChIInChI=1S/C18H14BrN5O/c1-23-11-17(19)18(22-23)14-3-2-4-15(9-14)21-24(12-25)16-7-5-13(10-20)6-8-16/h2-9,11-12,21H,1H3
InChIKeyLABBDXOLZJLAIP-UHFFFAOYSA-N
XLogP3.71
TPSA73.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.25
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-3-yl)anilino]-N-(4-cyanophenyl)formamide?
The IUPAC name of N-[3-(4-bromo-1-methylpyrazol-3-yl)anilino]-N-(4-cyanophenyl)formamide (CID 87458892) is N-[3-(4-bromo-1-methylpyrazol-3-yl)anilino]-N-(4-cyanophenyl)formamide.
What is the SMILES notation for N-[3-(4-bromo-1-methylpyrazol-3-yl)anilino]-N-(4-cyanophenyl)formamide?
The canonical SMILES for N-[3-(4-bromo-1-methylpyrazol-3-yl)anilino]-N-(4-cyanophenyl)formamide is Cn1cc(Br)c(-c2cccc(NN(C=O)c3ccc(C#N)cc3)c2)n1.
What is the InChIKey of N-[3-(4-bromo-1-methylpyrazol-3-yl)anilino]-N-(4-cyanophenyl)formamide?
The InChIKey is LABBDXOLZJLAIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrN5O/c1-23-11-17(19)18(22-23)14-3-2-4-15(9-14)21-24(12-25)16-7-5-13(10-20)6-8-16/h2-9,11-12,21H,1H3.
What are the key properties of N-[3-(4-bromo-1-methylpyrazol-3-yl)anilino]-N-(4-cyanophenyl)formamide?
N-[3-(4-bromo-1-methylpyrazol-3-yl)anilino]-N-(4-cyanophenyl)formamide has a molecular weight of 396.25 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-bromo-1-methylpyrazol-3-yl)anilino]-N-(4-cyanophenyl)formamide is sourced from PubChem (CID 87458892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).