N-[(3-methyl-1-phenyl-5-propylpyrazol-4-yl)methyl]butan-1-amine

C18H27N3 — CID 20721175

IUPACN-[(3-methyl-1-phenyl-5-propylpyrazol-4-yl)methyl]butan-1-amine
SMILESCCCCNCc1c(C)nn(-c2ccccc2)c1CCC
InChIInChI=1S/C18H27N3/c1-4-6-13-19-14-17-15(3)20-21(18(17)10-5-2)16-11-8-7-9-12-16/h7-9,11-12,19H,4-6,10,13-14H2,1-3H3
InChIKeyUHJHHNJHVNHHJP-UHFFFAOYSA-N
MW285.43 g/mol
LogP4.02
Rot. Bonds8

About N-[(3-methyl-1-phenyl-5-propylpyrazol-4-yl)methyl]butan-1-amine

N-[(3-methyl-1-phenyl-5-propylpyrazol-4-yl)methyl]butan-1-amine (PubChem CID 20721175) has the molecular formula C18H27N3 and a molecular weight of 285.43 g/mol. Its IUPAC name is N-[(3-methyl-1-phenyl-5-propylpyrazol-4-yl)methyl]butan-1-amine.

Molecular Properties

Compound NameN-[(3-methyl-1-phenyl-5-propylpyrazol-4-yl)methyl]butan-1-amine
PubChem CID20721175
Molecular FormulaC18H27N3
Molecular Weight285.43 g/mol
Exact Mass285.22
IUPAC NameN-[(3-methyl-1-phenyl-5-propylpyrazol-4-yl)methyl]butan-1-amine
SMILESCCCCNCc1c(C)nn(-c2ccccc2)c1CCC
InChIInChI=1S/C18H27N3/c1-4-6-13-19-14-17-15(3)20-21(18(17)10-5-2)16-11-8-7-9-12-16/h7-9,11-12,19H,4-6,10,13-14H2,1-3H3
InChIKeyUHJHHNJHVNHHJP-UHFFFAOYSA-N
XLogP4.02
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.43
LogP ≤ 54.02
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-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]hexan-1-amine
CID 43406597
3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-ethylpropan-1-amine
CID 79220500
5-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylamino]pentan-1-ol
CID 107303026
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-4-methylsulfanylbutan-1-amine
CID 115639387
N-[(3-methyl-5-methylsulfanyl-1-phenylpyrazol-4-yl)methyl]ethanamine
CID 63813577
2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylamino]ethanol
CID 43406566
N-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methyl]ethanamine
CID 43280293
N-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethyl]pentanamide
CID 110717337
4-(ethylaminomethyl)-N,3-dimethyl-1-phenyl-N-propan-2-ylpyrazol-5-amine
CID 43280900
N-[(3,5-dimethyl-1-pyridin-4-ylpyrazol-4-yl)methyl]propan-1-amine
CID 61272711
3-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]-N-ethylpropan-1-amine
CID 79219367
3-(3,5-dimethyl-1-phenylpyrazol-4-yl)propan-1-amine
CID 79220501

Frequently Asked Questions

What is the IUPAC name of N-[(3-methyl-1-phenyl-5-propylpyrazol-4-yl)methyl]butan-1-amine?
The IUPAC name of N-[(3-methyl-1-phenyl-5-propylpyrazol-4-yl)methyl]butan-1-amine (CID 20721175) is N-[(3-methyl-1-phenyl-5-propylpyrazol-4-yl)methyl]butan-1-amine.
What is the SMILES notation for N-[(3-methyl-1-phenyl-5-propylpyrazol-4-yl)methyl]butan-1-amine?
The canonical SMILES for N-[(3-methyl-1-phenyl-5-propylpyrazol-4-yl)methyl]butan-1-amine is CCCCNCc1c(C)nn(-c2ccccc2)c1CCC.
What is the InChIKey of N-[(3-methyl-1-phenyl-5-propylpyrazol-4-yl)methyl]butan-1-amine?
The InChIKey is UHJHHNJHVNHHJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3/c1-4-6-13-19-14-17-15(3)20-21(18(17)10-5-2)16-11-8-7-9-12-16/h7-9,11-12,19H,4-6,10,13-14H2,1-3H3.
What are the key properties of N-[(3-methyl-1-phenyl-5-propylpyrazol-4-yl)methyl]butan-1-amine?
N-[(3-methyl-1-phenyl-5-propylpyrazol-4-yl)methyl]butan-1-amine has a molecular weight of 285.43 g/mol, XLogP of 4.02, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methyl-1-phenyl-5-propylpyrazol-4-yl)methyl]butan-1-amine is sourced from PubChem (CID 20721175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).