N-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]propan-1-amine

C13H16ClN3 — CID 4538755

IUPACN-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]propan-1-amine
SMILESCCCNCc1cn[nH]c1-c1ccc(Cl)cc1
InChIInChI=1S/C13H16ClN3/c1-2-7-15-8-11-9-16-17-13(11)10-3-5-12(14)6-4-10/h3-6,9,15H,2,7-8H2,1H3,(H,16,17)
InChIKeyPHTGZCVUBMNFKF-UHFFFAOYSA-N
MW249.75 g/mol
LogP3.23
Rot. Bonds5

About N-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]propan-1-amine

N-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]propan-1-amine (PubChem CID 4538755) has the molecular formula C13H16ClN3 and a molecular weight of 249.75 g/mol. Its IUPAC name is N-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]propan-1-amine
PubChem CID4538755
Molecular FormulaC13H16ClN3
Molecular Weight249.75 g/mol
Exact Mass249.10
IUPAC NameN-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]propan-1-amine
SMILESCCCNCc1cn[nH]c1-c1ccc(Cl)cc1
InChIInChI=1S/C13H16ClN3/c1-2-7-15-8-11-9-16-17-13(11)10-3-5-12(14)6-4-10/h3-6,9,15H,2,7-8H2,1H3,(H,16,17)
InChIKeyPHTGZCVUBMNFKF-UHFFFAOYSA-N
XLogP3.23
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.75
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[[5-(4-propan-2-ylsulfanylphenyl)-1H-pyrazol-4-yl]methyl]propan-1-amine
CID 79485483
N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]butan-1-amine
CID 4590247
N-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]-1-pyridin-2-ylmethanamine
CID 4213259
N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-2-propoxyethanamine
CID 46983886
N-[[5-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl]butan-1-amine
CID 4653228
N-[[5-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl]propan-1-amine
CID 47271559
N-[[5-(5-methylthiophen-2-yl)-1H-pyrazol-4-yl]methyl]propan-1-amine
CID 79484745
1-(2-chlorophenyl)-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]methanamine
CID 60662974
[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methanamine;trihydrochloride
CID 53444369
N-[[3-(4-chlorophenyl)-1-methylpyrazol-4-yl]methyl]propan-1-amine
CID 79485212
N-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]-1-[(2R)-oxolan-2-yl]methanamine
CID 40592688
2-ethylsulfonyl-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]ethanamine
CID 103643047

Frequently Asked Questions

What is the IUPAC name of N-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]propan-1-amine?
The IUPAC name of N-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]propan-1-amine (CID 4538755) is N-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]propan-1-amine is CCCNCc1cn[nH]c1-c1ccc(Cl)cc1.
What is the InChIKey of N-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]propan-1-amine?
The InChIKey is PHTGZCVUBMNFKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3/c1-2-7-15-8-11-9-16-17-13(11)10-3-5-12(14)6-4-10/h3-6,9,15H,2,7-8H2,1H3,(H,16,17).
What are the key properties of N-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]propan-1-amine?
N-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]propan-1-amine has a molecular weight of 249.75 g/mol, XLogP of 3.23, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]propan-1-amine is sourced from PubChem (CID 4538755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).