N-butyl-5-(4-chlorophenyl)-4-(2-fluoro-4-pyridinyl)-1H-pyrazol-3-amine

C18H18ClFN4 — CID 22954149

IUPACN-butyl-5-(4-chlorophenyl)-4-(2-fluoro-4-pyridinyl)-1H-pyrazol-3-amine
SMILESCCCCNc1n[nH]c(-c2ccc(Cl)cc2)c1-c1ccnc(F)c1
InChIInChI=1S/C18H18ClFN4/c1-2-3-9-22-18-16(13-8-10-21-15(20)11-13)17(23-24-18)12-4-6-14(19)7-5-12/h4-8,10-11H,2-3,9H2,1H3,(H2,22,23,24)
InChIKeyRRAMSMDLSUWFLX-UHFFFAOYSA-N
MW344.82 g/mol
LogP5.14
Rot. Bonds6

About N-butyl-5-(4-chlorophenyl)-4-(2-fluoro-4-pyridinyl)-1H-pyrazol-3-amine

N-butyl-5-(4-chlorophenyl)-4-(2-fluoro-4-pyridinyl)-1H-pyrazol-3-amine (PubChem CID 22954149) has the molecular formula C18H18ClFN4 and a molecular weight of 344.82 g/mol. Its IUPAC name is N-butyl-5-(4-chlorophenyl)-4-(2-fluoro-4-pyridinyl)-1H-pyrazol-3-amine.

Molecular Properties

Compound NameN-butyl-5-(4-chlorophenyl)-4-(2-fluoro-4-pyridinyl)-1H-pyrazol-3-amine
PubChem CID22954149
Molecular FormulaC18H18ClFN4
Molecular Weight344.82 g/mol
Exact Mass344.12
IUPAC NameN-butyl-5-(4-chlorophenyl)-4-(2-fluoro-4-pyridinyl)-1H-pyrazol-3-amine
SMILESCCCCNc1n[nH]c(-c2ccc(Cl)cc2)c1-c1ccnc(F)c1
InChIInChI=1S/C18H18ClFN4/c1-2-3-9-22-18-16(13-8-10-21-15(20)11-13)17(23-24-18)12-4-6-14(19)7-5-12/h4-8,10-11H,2-3,9H2,1H3,(H2,22,23,24)
InChIKeyRRAMSMDLSUWFLX-UHFFFAOYSA-N
XLogP5.14
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.82
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-butyl-5-(4-chlorophenyl)-4-(2-fluoro-4-pyridinyl)-1H-pyrazol-3-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-butyl-5-(4-chlorophenyl)-4-(2-fluoro-4-pyridinyl)-1H-pyrazol-3-amine?
The IUPAC name of N-butyl-5-(4-chlorophenyl)-4-(2-fluoro-4-pyridinyl)-1H-pyrazol-3-amine (CID 22954149) is N-butyl-5-(4-chlorophenyl)-4-(2-fluoro-4-pyridinyl)-1H-pyrazol-3-amine.
What is the SMILES notation for N-butyl-5-(4-chlorophenyl)-4-(2-fluoro-4-pyridinyl)-1H-pyrazol-3-amine?
The canonical SMILES for N-butyl-5-(4-chlorophenyl)-4-(2-fluoro-4-pyridinyl)-1H-pyrazol-3-amine is CCCCNc1n[nH]c(-c2ccc(Cl)cc2)c1-c1ccnc(F)c1.
What is the InChIKey of N-butyl-5-(4-chlorophenyl)-4-(2-fluoro-4-pyridinyl)-1H-pyrazol-3-amine?
The InChIKey is RRAMSMDLSUWFLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClFN4/c1-2-3-9-22-18-16(13-8-10-21-15(20)11-13)17(23-24-18)12-4-6-14(19)7-5-12/h4-8,10-11H,2-3,9H2,1H3,(H2,22,23,24).
What are the key properties of N-butyl-5-(4-chlorophenyl)-4-(2-fluoro-4-pyridinyl)-1H-pyrazol-3-amine?
N-butyl-5-(4-chlorophenyl)-4-(2-fluoro-4-pyridinyl)-1H-pyrazol-3-amine has a molecular weight of 344.82 g/mol, XLogP of 5.14, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-5-(4-chlorophenyl)-4-(2-fluoro-4-pyridinyl)-1H-pyrazol-3-amine is sourced from PubChem (CID 22954149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).