N-[[4-methyl-3-[4-(3-phenylpropoxy)phenyl]-1H-pyrazol-5-yl]methyl]ethanamine

C22H27N3O — CID 54847084

IUPACN-[[4-methyl-3-[4-(3-phenylpropoxy)phenyl]-1H-pyrazol-5-yl]methyl]ethanamine
SMILESCCNCc1[nH]nc(-c2ccc(OCCCc3ccccc3)cc2)c1C
InChIInChI=1S/C22H27N3O/c1-3-23-16-21-17(2)22(25-24-21)19-11-13-20(14-12-19)26-15-7-10-18-8-5-4-6-9-18/h4-6,8-9,11-14,23H,3,7,10,15-16H2,1-2H3,(H,24,25)
InChIKeyLAHRCKUPWNFVHW-UHFFFAOYSA-N
MW349.48 g/mol
LogP4.51
Rot. Bonds9

About N-[[4-methyl-3-[4-(3-phenylpropoxy)phenyl]-1H-pyrazol-5-yl]methyl]ethanamine

N-[[4-methyl-3-[4-(3-phenylpropoxy)phenyl]-1H-pyrazol-5-yl]methyl]ethanamine (PubChem CID 54847084) has the molecular formula C22H27N3O and a molecular weight of 349.48 g/mol. Its IUPAC name is N-[[4-methyl-3-[4-(3-phenylpropoxy)phenyl]-1H-pyrazol-5-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[4-methyl-3-[4-(3-phenylpropoxy)phenyl]-1H-pyrazol-5-yl]methyl]ethanamine
PubChem CID54847084
Molecular FormulaC22H27N3O
Molecular Weight349.48 g/mol
Exact Mass349.22
IUPAC NameN-[[4-methyl-3-[4-(3-phenylpropoxy)phenyl]-1H-pyrazol-5-yl]methyl]ethanamine
SMILESCCNCc1[nH]nc(-c2ccc(OCCCc3ccccc3)cc2)c1C
InChIInChI=1S/C22H27N3O/c1-3-23-16-21-17(2)22(25-24-21)19-11-13-20(14-12-19)26-15-7-10-18-8-5-4-6-9-18/h4-6,8-9,11-14,23H,3,7,10,15-16H2,1-2H3,(H,24,25)
InChIKeyLAHRCKUPWNFVHW-UHFFFAOYSA-N
XLogP4.51
TPSA49.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-methyl-3-(4-octoxyphenyl)-1H-pyrazol-5-yl]methyl]ethanamine
CID 54847544
N-[(4-methyl-3-phenyl-1H-pyrazol-5-yl)methyl]ethanamine
CID 54847112
1-[3-[4-(2-methoxyethoxy)phenyl]-4-methyl-1H-pyrazol-5-yl]-N-methylmethanamine
CID 54847208
N-methyl-1-[3-[4-(3-phenylpropoxy)phenyl]-1H-pyrazol-5-yl]methanamine
CID 54847044
N-[[5-methyl-3-(4-propoxyphenyl)-1H-pyrazol-4-yl]methyl]ethanamine
CID 54851106
N-[(3-phenyl-4-propyl-1H-pyrazol-5-yl)methyl]ethanamine
CID 54847412
5-methyl-3-[4-(3-phenylpropoxy)phenyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine
CID 110536009
N-methyl-1-[4-methyl-5-[4-(3-phenylpropoxy)phenyl]-1,2-oxazol-3-yl]methanamine
CID 54846862
N-[[3-(3-butoxyphenyl)-5-methyl-1H-pyrazol-4-yl]methyl]ethanamine
CID 54850659
N-[[6-methyl-3-(3-phenylpropoxy)-2-pyridinyl]methyl]ethanamine
CID 79157323
1-methyl-4-(2-phenylethoxy)benzene;dihydrochloride
CID 174678575
1-(2-phenylethoxy)-4-propylbenzene
CID 70483798

Frequently Asked Questions

What is the IUPAC name of N-[[4-methyl-3-[4-(3-phenylpropoxy)phenyl]-1H-pyrazol-5-yl]methyl]ethanamine?
The IUPAC name of N-[[4-methyl-3-[4-(3-phenylpropoxy)phenyl]-1H-pyrazol-5-yl]methyl]ethanamine (CID 54847084) is N-[[4-methyl-3-[4-(3-phenylpropoxy)phenyl]-1H-pyrazol-5-yl]methyl]ethanamine.
What is the SMILES notation for N-[[4-methyl-3-[4-(3-phenylpropoxy)phenyl]-1H-pyrazol-5-yl]methyl]ethanamine?
The canonical SMILES for N-[[4-methyl-3-[4-(3-phenylpropoxy)phenyl]-1H-pyrazol-5-yl]methyl]ethanamine is CCNCc1[nH]nc(-c2ccc(OCCCc3ccccc3)cc2)c1C.
What is the InChIKey of N-[[4-methyl-3-[4-(3-phenylpropoxy)phenyl]-1H-pyrazol-5-yl]methyl]ethanamine?
The InChIKey is LAHRCKUPWNFVHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O/c1-3-23-16-21-17(2)22(25-24-21)19-11-13-20(14-12-19)26-15-7-10-18-8-5-4-6-9-18/h4-6,8-9,11-14,23H,3,7,10,15-16H2,1-2H3,(H,24,25).
What are the key properties of N-[[4-methyl-3-[4-(3-phenylpropoxy)phenyl]-1H-pyrazol-5-yl]methyl]ethanamine?
N-[[4-methyl-3-[4-(3-phenylpropoxy)phenyl]-1H-pyrazol-5-yl]methyl]ethanamine has a molecular weight of 349.48 g/mol, XLogP of 4.51, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-methyl-3-[4-(3-phenylpropoxy)phenyl]-1H-pyrazol-5-yl]methyl]ethanamine is sourced from PubChem (CID 54847084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).