4-[1-[(4-aminophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-chloroaniline

C18H19ClN4 — CID 89058450

IUPAC4-[1-[(4-aminophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-chloroaniline
SMILESCc1nn(Cc2ccc(N)cc2)c(C)c1-c1ccc(N)c(Cl)c1
InChIInChI=1S/C18H19ClN4/c1-11-18(14-5-8-17(21)16(19)9-14)12(2)23(22-11)10-13-3-6-15(20)7-4-13/h3-9H,10,20-21H2,1-2H3
InChIKeyIIKNHYYHARVOSL-UHFFFAOYSA-N
MW326.83 g/mol
LogP4.03
Rot. Bonds3

About 4-[1-[(4-aminophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-chloroaniline

4-[1-[(4-aminophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-chloroaniline (PubChem CID 89058450) has the molecular formula C18H19ClN4 and a molecular weight of 326.83 g/mol. Its IUPAC name is 4-[1-[(4-aminophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-chloroaniline.

Molecular Properties

Compound Name4-[1-[(4-aminophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-chloroaniline
PubChem CID89058450
Molecular FormulaC18H19ClN4
Molecular Weight326.83 g/mol
Exact Mass326.13
IUPAC Name4-[1-[(4-aminophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-chloroaniline
SMILESCc1nn(Cc2ccc(N)cc2)c(C)c1-c1ccc(N)c(Cl)c1
InChIInChI=1S/C18H19ClN4/c1-11-18(14-5-8-17(21)16(19)9-14)12(2)23(22-11)10-13-3-6-15(20)7-4-13/h3-9H,10,20-21H2,1-2H3
InChIKeyIIKNHYYHARVOSL-UHFFFAOYSA-N
XLogP4.03
TPSA69.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.83
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[(4-aminophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-chloroaniline?
The IUPAC name of 4-[1-[(4-aminophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-chloroaniline (CID 89058450) is 4-[1-[(4-aminophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-chloroaniline.
What is the SMILES notation for 4-[1-[(4-aminophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-chloroaniline?
The canonical SMILES for 4-[1-[(4-aminophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-chloroaniline is Cc1nn(Cc2ccc(N)cc2)c(C)c1-c1ccc(N)c(Cl)c1.
What is the InChIKey of 4-[1-[(4-aminophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-chloroaniline?
The InChIKey is IIKNHYYHARVOSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN4/c1-11-18(14-5-8-17(21)16(19)9-14)12(2)23(22-11)10-13-3-6-15(20)7-4-13/h3-9H,10,20-21H2,1-2H3.
What are the key properties of 4-[1-[(4-aminophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-chloroaniline?
4-[1-[(4-aminophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-chloroaniline has a molecular weight of 326.83 g/mol, XLogP of 4.03, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(4-aminophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-chloroaniline is sourced from PubChem (CID 89058450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).