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

C18H17BrN4O — CID 87458565

IUPACN-[3-(4-bromo-1-methylpyrazol-3-yl)anilino]-N-(2-methylphenyl)formamide
SMILESCc1ccccc1N(C=O)Nc1cccc(-c2nn(C)cc2Br)c1
InChIInChI=1S/C18H17BrN4O/c1-13-6-3-4-9-17(13)23(12-24)20-15-8-5-7-14(10-15)18-16(19)11-22(2)21-18/h3-12,20H,1-2H3
InChIKeyHPPREVAKVDBTLJ-UHFFFAOYSA-N
MW385.27 g/mol
LogP4.15
Rot. Bonds5

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

N-[3-(4-bromo-1-methylpyrazol-3-yl)anilino]-N-(2-methylphenyl)formamide (PubChem CID 87458565) has the molecular formula C18H17BrN4O and a molecular weight of 385.27 g/mol. Its IUPAC name is N-[3-(4-bromo-1-methylpyrazol-3-yl)anilino]-N-(2-methylphenyl)formamide.

Molecular Properties

Compound NameN-[3-(4-bromo-1-methylpyrazol-3-yl)anilino]-N-(2-methylphenyl)formamide
PubChem CID87458565
Molecular FormulaC18H17BrN4O
Molecular Weight385.27 g/mol
Exact Mass384.06
IUPAC NameN-[3-(4-bromo-1-methylpyrazol-3-yl)anilino]-N-(2-methylphenyl)formamide
SMILESCc1ccccc1N(C=O)Nc1cccc(-c2nn(C)cc2Br)c1
InChIInChI=1S/C18H17BrN4O/c1-13-6-3-4-9-17(13)23(12-24)20-15-8-5-7-14(10-15)18-16(19)11-22(2)21-18/h3-12,20H,1-2H3
InChIKeyHPPREVAKVDBTLJ-UHFFFAOYSA-N
XLogP4.15
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.27
LogP ≤ 54.15
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-3-yl)anilino]-N-(2-methylphenyl)formamide?
The IUPAC name of N-[3-(4-bromo-1-methylpyrazol-3-yl)anilino]-N-(2-methylphenyl)formamide (CID 87458565) is N-[3-(4-bromo-1-methylpyrazol-3-yl)anilino]-N-(2-methylphenyl)formamide.
What is the SMILES notation for N-[3-(4-bromo-1-methylpyrazol-3-yl)anilino]-N-(2-methylphenyl)formamide?
The canonical SMILES for N-[3-(4-bromo-1-methylpyrazol-3-yl)anilino]-N-(2-methylphenyl)formamide is Cc1ccccc1N(C=O)Nc1cccc(-c2nn(C)cc2Br)c1.
What is the InChIKey of N-[3-(4-bromo-1-methylpyrazol-3-yl)anilino]-N-(2-methylphenyl)formamide?
The InChIKey is HPPREVAKVDBTLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN4O/c1-13-6-3-4-9-17(13)23(12-24)20-15-8-5-7-14(10-15)18-16(19)11-22(2)21-18/h3-12,20H,1-2H3.
What are the key properties of N-[3-(4-bromo-1-methylpyrazol-3-yl)anilino]-N-(2-methylphenyl)formamide?
N-[3-(4-bromo-1-methylpyrazol-3-yl)anilino]-N-(2-methylphenyl)formamide has a molecular weight of 385.27 g/mol, XLogP of 4.15, 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-3-yl)anilino]-N-(2-methylphenyl)formamide is sourced from PubChem (CID 87458565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).