N-[(3-tert-butyl-5-propyl-1H-pyrazol-4-yl)methyl]-3-chloroaniline

C17H24ClN3 — CID 145116674

IUPACN-[(3-tert-butyl-5-propyl-1H-pyrazol-4-yl)methyl]-3-chloroaniline
SMILESCCCc1[nH]nc(C(C)(C)C)c1CNc1cccc(Cl)c1
InChIInChI=1S/C17H24ClN3/c1-5-7-15-14(16(21-20-15)17(2,3)4)11-19-13-9-6-8-12(18)10-13/h6,8-10,19H,5,7,11H2,1-4H3,(H,20,21)
InChIKeyMDBXRUKXFIJAHR-UHFFFAOYSA-N
MW305.85 g/mol
LogP4.93
Rot. Bonds5

About N-[(3-tert-butyl-5-propyl-1H-pyrazol-4-yl)methyl]-3-chloroaniline

N-[(3-tert-butyl-5-propyl-1H-pyrazol-4-yl)methyl]-3-chloroaniline (PubChem CID 145116674) has the molecular formula C17H24ClN3 and a molecular weight of 305.85 g/mol. Its IUPAC name is N-[(3-tert-butyl-5-propyl-1H-pyrazol-4-yl)methyl]-3-chloroaniline.

Molecular Properties

Compound NameN-[(3-tert-butyl-5-propyl-1H-pyrazol-4-yl)methyl]-3-chloroaniline
PubChem CID145116674
Molecular FormulaC17H24ClN3
Molecular Weight305.85 g/mol
Exact Mass305.17
IUPAC NameN-[(3-tert-butyl-5-propyl-1H-pyrazol-4-yl)methyl]-3-chloroaniline
SMILESCCCc1[nH]nc(C(C)(C)C)c1CNc1cccc(Cl)c1
InChIInChI=1S/C17H24ClN3/c1-5-7-15-14(16(21-20-15)17(2,3)4)11-19-13-9-6-8-12(18)10-13/h6,8-10,19H,5,7,11H2,1-4H3,(H,20,21)
InChIKeyMDBXRUKXFIJAHR-UHFFFAOYSA-N
XLogP4.93
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.85
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze N-[(3-tert-butyl-5-propyl-1H-pyrazol-4-yl)methyl]-3-chloroaniline 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-[(3-tert-butyl-5-propyl-1H-pyrazol-4-yl)methyl]-3-chloroaniline?
The IUPAC name of N-[(3-tert-butyl-5-propyl-1H-pyrazol-4-yl)methyl]-3-chloroaniline (CID 145116674) is N-[(3-tert-butyl-5-propyl-1H-pyrazol-4-yl)methyl]-3-chloroaniline.
What is the SMILES notation for N-[(3-tert-butyl-5-propyl-1H-pyrazol-4-yl)methyl]-3-chloroaniline?
The canonical SMILES for N-[(3-tert-butyl-5-propyl-1H-pyrazol-4-yl)methyl]-3-chloroaniline is CCCc1[nH]nc(C(C)(C)C)c1CNc1cccc(Cl)c1.
What is the InChIKey of N-[(3-tert-butyl-5-propyl-1H-pyrazol-4-yl)methyl]-3-chloroaniline?
The InChIKey is MDBXRUKXFIJAHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClN3/c1-5-7-15-14(16(21-20-15)17(2,3)4)11-19-13-9-6-8-12(18)10-13/h6,8-10,19H,5,7,11H2,1-4H3,(H,20,21).
What are the key properties of N-[(3-tert-butyl-5-propyl-1H-pyrazol-4-yl)methyl]-3-chloroaniline?
N-[(3-tert-butyl-5-propyl-1H-pyrazol-4-yl)methyl]-3-chloroaniline has a molecular weight of 305.85 g/mol, XLogP of 4.93, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-tert-butyl-5-propyl-1H-pyrazol-4-yl)methyl]-3-chloroaniline is sourced from PubChem (CID 145116674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).