N-[[1-(3-chloro-4-methylphenyl)pyrazol-4-yl]methyl]propan-1-amine

C14H18ClN3 — CID 61270360

IUPACN-[[1-(3-chloro-4-methylphenyl)pyrazol-4-yl]methyl]propan-1-amine
SMILESCCCNCc1cnn(-c2ccc(C)c(Cl)c2)c1
InChIInChI=1S/C14H18ClN3/c1-3-6-16-8-12-9-17-18(10-12)13-5-4-11(2)14(15)7-13/h4-5,7,9-10,16H,3,6,8H2,1-2H3
InChIKeyKPDDUCAFUUWHLV-UHFFFAOYSA-N
MW263.77 g/mol
LogP3.33
Rot. Bonds5

About N-[[1-(3-chloro-4-methylphenyl)pyrazol-4-yl]methyl]propan-1-amine

N-[[1-(3-chloro-4-methylphenyl)pyrazol-4-yl]methyl]propan-1-amine (PubChem CID 61270360) has the molecular formula C14H18ClN3 and a molecular weight of 263.77 g/mol. Its IUPAC name is N-[[1-(3-chloro-4-methylphenyl)pyrazol-4-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[1-(3-chloro-4-methylphenyl)pyrazol-4-yl]methyl]propan-1-amine
PubChem CID61270360
Molecular FormulaC14H18ClN3
Molecular Weight263.77 g/mol
Exact Mass263.12
IUPAC NameN-[[1-(3-chloro-4-methylphenyl)pyrazol-4-yl]methyl]propan-1-amine
SMILESCCCNCc1cnn(-c2ccc(C)c(Cl)c2)c1
InChIInChI=1S/C14H18ClN3/c1-3-6-16-8-12-9-17-18(10-12)13-5-4-11(2)14(15)7-13/h4-5,7,9-10,16H,3,6,8H2,1-2H3
InChIKeyKPDDUCAFUUWHLV-UHFFFAOYSA-N
XLogP3.33
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.77
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(3-chloro-4-methylphenyl)pyrazol-4-yl]methyl]propan-1-amine?
The IUPAC name of N-[[1-(3-chloro-4-methylphenyl)pyrazol-4-yl]methyl]propan-1-amine (CID 61270360) is N-[[1-(3-chloro-4-methylphenyl)pyrazol-4-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[1-(3-chloro-4-methylphenyl)pyrazol-4-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[1-(3-chloro-4-methylphenyl)pyrazol-4-yl]methyl]propan-1-amine is CCCNCc1cnn(-c2ccc(C)c(Cl)c2)c1.
What is the InChIKey of N-[[1-(3-chloro-4-methylphenyl)pyrazol-4-yl]methyl]propan-1-amine?
The InChIKey is KPDDUCAFUUWHLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3/c1-3-6-16-8-12-9-17-18(10-12)13-5-4-11(2)14(15)7-13/h4-5,7,9-10,16H,3,6,8H2,1-2H3.
What are the key properties of N-[[1-(3-chloro-4-methylphenyl)pyrazol-4-yl]methyl]propan-1-amine?
N-[[1-(3-chloro-4-methylphenyl)pyrazol-4-yl]methyl]propan-1-amine has a molecular weight of 263.77 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(3-chloro-4-methylphenyl)pyrazol-4-yl]methyl]propan-1-amine is sourced from PubChem (CID 61270360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).