N-[[5-chloro-2-(1-methylpyrazol-3-yl)phenyl]methyl]propan-1-amine

C14H18ClN3 — CID 103131639

IUPACN-[[5-chloro-2-(1-methylpyrazol-3-yl)phenyl]methyl]propan-1-amine
SMILESCCCNCc1cc(Cl)ccc1-c1ccn(C)n1
InChIInChI=1S/C14H18ClN3/c1-3-7-16-10-11-9-12(15)4-5-13(11)14-6-8-18(2)17-14/h4-6,8-9,16H,3,7,10H2,1-2H3
InChIKeyYLPKILYPVVIHHI-UHFFFAOYSA-N
MW263.77 g/mol
LogP3.24
Rot. Bonds5

About N-[[5-chloro-2-(1-methylpyrazol-3-yl)phenyl]methyl]propan-1-amine

N-[[5-chloro-2-(1-methylpyrazol-3-yl)phenyl]methyl]propan-1-amine (PubChem CID 103131639) has the molecular formula C14H18ClN3 and a molecular weight of 263.77 g/mol. Its IUPAC name is N-[[5-chloro-2-(1-methylpyrazol-3-yl)phenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[5-chloro-2-(1-methylpyrazol-3-yl)phenyl]methyl]propan-1-amine
PubChem CID103131639
Molecular FormulaC14H18ClN3
Molecular Weight263.77 g/mol
Exact Mass263.12
IUPAC NameN-[[5-chloro-2-(1-methylpyrazol-3-yl)phenyl]methyl]propan-1-amine
SMILESCCCNCc1cc(Cl)ccc1-c1ccn(C)n1
InChIInChI=1S/C14H18ClN3/c1-3-7-16-10-11-9-12(15)4-5-13(11)14-6-8-18(2)17-14/h4-6,8-9,16H,3,7,10H2,1-2H3
InChIKeyYLPKILYPVVIHHI-UHFFFAOYSA-N
XLogP3.24
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 ≤ 53.24
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-[[5-chloro-2-(4-ethylphenyl)phenyl]methyl]propan-1-amine
CID 66159130
N-[[5-chloro-2-(2,6-difluoro-3-methylphenyl)phenyl]methyl]propan-1-amine
CID 82803406
3-(4-chloro-2-methylphenyl)-1-methylpyrazole
CID 176555071
N-[[5-chloro-2-(2-fluoro-5-methylphenyl)phenyl]methyl]propan-1-amine
CID 66159702
N-[[3,5-dichloro-2-[(1-methylpyrazol-3-yl)methoxy]phenyl]methyl]propan-1-amine
CID 82865368
N-[[5-chloro-2-(2-chloro-5-fluorophenyl)phenyl]methyl]propan-1-amine
CID 105395708
N-[[5-chloro-2-(3-chlorothiophen-2-yl)phenyl]methyl]propan-1-amine
CID 107360564
N-[[5-chloro-2-(3-methylphenyl)phenyl]methyl]propan-1-amine
CID 66161087
N-[[3-(4-chlorophenyl)-1-methylpyrazol-4-yl]methyl]propan-1-amine
CID 79485212
N-[[5-chloro-2-(4-methoxy-3-methylphenyl)phenyl]methyl]propan-1-amine
CID 66158083
N-[[5-chloro-2-[(1-propylimidazol-2-yl)methyl]phenyl]methyl]propan-1-amine
CID 79739256
N-[(5-chloro-2-piperidin-1-ylphenyl)methyl]propan-1-amine
CID 114847580

Frequently Asked Questions

What is the IUPAC name of N-[[5-chloro-2-(1-methylpyrazol-3-yl)phenyl]methyl]propan-1-amine?
The IUPAC name of N-[[5-chloro-2-(1-methylpyrazol-3-yl)phenyl]methyl]propan-1-amine (CID 103131639) is N-[[5-chloro-2-(1-methylpyrazol-3-yl)phenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[5-chloro-2-(1-methylpyrazol-3-yl)phenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[5-chloro-2-(1-methylpyrazol-3-yl)phenyl]methyl]propan-1-amine is CCCNCc1cc(Cl)ccc1-c1ccn(C)n1.
What is the InChIKey of N-[[5-chloro-2-(1-methylpyrazol-3-yl)phenyl]methyl]propan-1-amine?
The InChIKey is YLPKILYPVVIHHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3/c1-3-7-16-10-11-9-12(15)4-5-13(11)14-6-8-18(2)17-14/h4-6,8-9,16H,3,7,10H2,1-2H3.
What are the key properties of N-[[5-chloro-2-(1-methylpyrazol-3-yl)phenyl]methyl]propan-1-amine?
N-[[5-chloro-2-(1-methylpyrazol-3-yl)phenyl]methyl]propan-1-amine has a molecular weight of 263.77 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-chloro-2-(1-methylpyrazol-3-yl)phenyl]methyl]propan-1-amine is sourced from PubChem (CID 103131639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).