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

C16H22ClN3 — CID 63278667

IUPAC3-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-N-propan-2-ylpropan-1-amine
SMILESCC(C)NCCCc1cnn(Cc2cccc(Cl)c2)c1
InChIInChI=1S/C16H22ClN3/c1-13(2)18-8-4-6-15-10-19-20(12-15)11-14-5-3-7-16(17)9-14/h3,5,7,9-10,12-13,18H,4,6,8,11H2,1-2H3
InChIKeyGVFKUYQYUAWOLY-UHFFFAOYSA-N
MW291.83 g/mol
LogP3.52
Rot. Bonds7

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

3-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-N-propan-2-ylpropan-1-amine (PubChem CID 63278667) has the molecular formula C16H22ClN3 and a molecular weight of 291.83 g/mol. Its IUPAC name is 3-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-N-propan-2-ylpropan-1-amine.

Molecular Properties

Compound Name3-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-N-propan-2-ylpropan-1-amine
PubChem CID63278667
Molecular FormulaC16H22ClN3
Molecular Weight291.83 g/mol
Exact Mass291.15
IUPAC Name3-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-N-propan-2-ylpropan-1-amine
SMILESCC(C)NCCCc1cnn(Cc2cccc(Cl)c2)c1
InChIInChI=1S/C16H22ClN3/c1-13(2)18-8-4-6-15-10-19-20(12-15)11-14-5-3-7-16(17)9-14/h3,5,7,9-10,12-13,18H,4,6,8,11H2,1-2H3
InChIKeyGVFKUYQYUAWOLY-UHFFFAOYSA-N
XLogP3.52
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.83
LogP ≤ 53.52
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

N-[[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]methyl]propan-2-amine
CID 55110405
N-[3-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]propyl]-2-methylpropan-2-amine
CID 63278706
3-(1-benzylpyrazol-4-yl)-N-ethylpropan-1-amine
CID 62717964
3-(1-benzylpyrazol-4-yl)-N-propylpropan-1-amine
CID 62717965
1-[(3-chlorophenyl)methyl]pyrazol-4-amine
CID 7017127
1-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-3-ethylthiourea
CID 19344162
3-[1-[(3-bromophenyl)methyl]pyrazol-4-yl]-N-(2-methoxyethyl)propan-1-amine
CID 63276788
2-(1-benzylpyrazol-4-yl)-N-methylethanamine
CID 83886802
N-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-2-(4-methylpyrazol-1-yl)propanamide
CID 19534489
N-[(1-benzylpyrazol-4-yl)methyl]-3-chloroaniline
CID 43503102
1-(3-chlorophenyl)-3-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19344144
6-chloro-3-[3-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]propyl]-1-pentyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione
CID 58478057

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-N-propan-2-ylpropan-1-amine?
The IUPAC name of 3-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-N-propan-2-ylpropan-1-amine (CID 63278667) is 3-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-N-propan-2-ylpropan-1-amine.
What is the SMILES notation for 3-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-N-propan-2-ylpropan-1-amine?
The canonical SMILES for 3-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-N-propan-2-ylpropan-1-amine is CC(C)NCCCc1cnn(Cc2cccc(Cl)c2)c1.
What is the InChIKey of 3-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-N-propan-2-ylpropan-1-amine?
The InChIKey is GVFKUYQYUAWOLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN3/c1-13(2)18-8-4-6-15-10-19-20(12-15)11-14-5-3-7-16(17)9-14/h3,5,7,9-10,12-13,18H,4,6,8,11H2,1-2H3.
What are the key properties of 3-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-N-propan-2-ylpropan-1-amine?
3-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-N-propan-2-ylpropan-1-amine has a molecular weight of 291.83 g/mol, XLogP of 3.52, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-N-propan-2-ylpropan-1-amine is sourced from PubChem (CID 63278667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).