N,N-dimethyl-3-[4-(4-methylphenyl)-1-phenylpyrazol-3-yl]oxypropan-1-amine;hydrochloride

C21H26ClN3O — CID 3046965

IUPACN,N-dimethyl-3-[4-(4-methylphenyl)-1-phenylpyrazol-3-yl]oxypropan-1-amine;hydrochloride
SMILESCc1ccc(-c2cn(-c3ccccc3)nc2OCCCN(C)C)cc1.Cl
InChIInChI=1S/C21H25N3O.ClH/c1-17-10-12-18(13-11-17)20-16-24(19-8-5-4-6-9-19)22-21(20)25-15-7-14-23(2)3;/h4-6,8-13,16H,7,14-15H2,1-3H3;1H
InChIKeyABBZHUXCGQKVFF-UHFFFAOYSA-N
MW371.91 g/mol
LogP4.60
Rot. Bonds7

About N,N-dimethyl-3-[4-(4-methylphenyl)-1-phenylpyrazol-3-yl]oxypropan-1-amine;hydrochloride

N,N-dimethyl-3-[4-(4-methylphenyl)-1-phenylpyrazol-3-yl]oxypropan-1-amine;hydrochloride (PubChem CID 3046965) has the molecular formula C21H26ClN3O and a molecular weight of 371.91 g/mol. Its IUPAC name is N,N-dimethyl-3-[4-(4-methylphenyl)-1-phenylpyrazol-3-yl]oxypropan-1-amine;hydrochloride.

Molecular Properties

Compound NameN,N-dimethyl-3-[4-(4-methylphenyl)-1-phenylpyrazol-3-yl]oxypropan-1-amine;hydrochloride
PubChem CID3046965
Molecular FormulaC21H26ClN3O
Molecular Weight371.91 g/mol
Exact Mass371.18
IUPAC NameN,N-dimethyl-3-[4-(4-methylphenyl)-1-phenylpyrazol-3-yl]oxypropan-1-amine;hydrochloride
SMILESCc1ccc(-c2cn(-c3ccccc3)nc2OCCCN(C)C)cc1.Cl
InChIInChI=1S/C21H25N3O.ClH/c1-17-10-12-18(13-11-17)20-16-24(19-8-5-4-6-9-19)22-21(20)25-15-7-14-23(2)3;/h4-6,8-13,16H,7,14-15H2,1-3H3;1H
InChIKeyABBZHUXCGQKVFF-UHFFFAOYSA-N
XLogP4.60
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.91
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-[4-(4-methylphenyl)-1-phenylpyrazol-3-yl]oxypropan-1-amine;hydrochloride?
The IUPAC name of N,N-dimethyl-3-[4-(4-methylphenyl)-1-phenylpyrazol-3-yl]oxypropan-1-amine;hydrochloride (CID 3046965) is N,N-dimethyl-3-[4-(4-methylphenyl)-1-phenylpyrazol-3-yl]oxypropan-1-amine;hydrochloride.
What is the SMILES notation for N,N-dimethyl-3-[4-(4-methylphenyl)-1-phenylpyrazol-3-yl]oxypropan-1-amine;hydrochloride?
The canonical SMILES for N,N-dimethyl-3-[4-(4-methylphenyl)-1-phenylpyrazol-3-yl]oxypropan-1-amine;hydrochloride is Cc1ccc(-c2cn(-c3ccccc3)nc2OCCCN(C)C)cc1.Cl.
What is the InChIKey of N,N-dimethyl-3-[4-(4-methylphenyl)-1-phenylpyrazol-3-yl]oxypropan-1-amine;hydrochloride?
The InChIKey is ABBZHUXCGQKVFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O.ClH/c1-17-10-12-18(13-11-17)20-16-24(19-8-5-4-6-9-19)22-21(20)25-15-7-14-23(2)3;/h4-6,8-13,16H,7,14-15H2,1-3H3;1H.
What are the key properties of N,N-dimethyl-3-[4-(4-methylphenyl)-1-phenylpyrazol-3-yl]oxypropan-1-amine;hydrochloride?
N,N-dimethyl-3-[4-(4-methylphenyl)-1-phenylpyrazol-3-yl]oxypropan-1-amine;hydrochloride has a molecular weight of 371.91 g/mol, XLogP of 4.60, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-[4-(4-methylphenyl)-1-phenylpyrazol-3-yl]oxypropan-1-amine;hydrochloride is sourced from PubChem (CID 3046965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).