3-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-N-methylpropan-1-amine

C14H18ClN3 — CID 63276635

IUPAC3-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-N-methylpropan-1-amine
SMILESCNCCCc1cnn(Cc2ccccc2Cl)c1
InChIInChI=1S/C14H18ClN3/c1-16-8-4-5-12-9-17-18(10-12)11-13-6-2-3-7-14(13)15/h2-3,6-7,9-10,16H,4-5,8,11H2,1H3
InChIKeyQNTWJULLTQXNKK-UHFFFAOYSA-N
MW263.77 g/mol
LogP2.74
Rot. Bonds6

About 3-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-N-methylpropan-1-amine

3-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-N-methylpropan-1-amine (PubChem CID 63276635) has the molecular formula C14H18ClN3 and a molecular weight of 263.77 g/mol. Its IUPAC name is 3-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-N-methylpropan-1-amine.

Molecular Properties

Compound Name3-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-N-methylpropan-1-amine
PubChem CID63276635
Molecular FormulaC14H18ClN3
Molecular Weight263.77 g/mol
Exact Mass263.12
IUPAC Name3-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-N-methylpropan-1-amine
SMILESCNCCCc1cnn(Cc2ccccc2Cl)c1
InChIInChI=1S/C14H18ClN3/c1-16-8-4-5-12-9-17-18(10-12)11-13-6-2-3-7-14(13)15/h2-3,6-7,9-10,16H,4-5,8,11H2,1H3
InChIKeyQNTWJULLTQXNKK-UHFFFAOYSA-N
XLogP2.74
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.77
LogP ≤ 52.74
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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Related Compounds

4-(3-bromopropyl)-1-[(2-chlorophenyl)methyl]pyrazole
CID 63276589
4-(chloromethyl)-1-[(2-chlorophenyl)methyl]pyrazole
CID 62730927
2-(1-benzylpyrazol-4-yl)-N-methylethanamine
CID 83886802
N-[[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]methyl]ethanamine
CID 60699444
3-(1-benzylpyrazol-4-yl)-N-ethylpropan-1-amine
CID 62717964
1-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]butan-2-amine
CID 62731349
3-(1-benzylpyrazol-4-yl)-N-propylpropan-1-amine
CID 62717965
2-[[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]methyl]propanedioic acid
CID 68655091
3-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]propan-1-ol
CID 63272329
3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-methylpropan-1-amine
CID 79225656
2-[2-[(4-bromopyrazol-1-yl)methyl]phenyl]-N-methylethanamine
CID 115464339
1-[1-[(2-bromophenyl)methyl]pyrazol-4-yl]-N-methylmethanamine
CID 62730652

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-N-methylpropan-1-amine?
The IUPAC name of 3-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-N-methylpropan-1-amine (CID 63276635) is 3-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-N-methylpropan-1-amine.
What is the SMILES notation for 3-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-N-methylpropan-1-amine?
The canonical SMILES for 3-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-N-methylpropan-1-amine is CNCCCc1cnn(Cc2ccccc2Cl)c1.
What is the InChIKey of 3-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-N-methylpropan-1-amine?
The InChIKey is QNTWJULLTQXNKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3/c1-16-8-4-5-12-9-17-18(10-12)11-13-6-2-3-7-14(13)15/h2-3,6-7,9-10,16H,4-5,8,11H2,1H3.
What are the key properties of 3-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-N-methylpropan-1-amine?
3-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-N-methylpropan-1-amine has a molecular weight of 263.77 g/mol, XLogP of 2.74, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-N-methylpropan-1-amine is sourced from PubChem (CID 63276635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).