N-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]-1-pyrazol-1-ylpropan-2-amine

C17H22ClN3O2 — CID 46990473

IUPACN-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]-1-pyrazol-1-ylpropan-2-amine
SMILESC=CCOc1c(Cl)cc(CNC(C)Cn2cccn2)cc1OC
InChIInChI=1S/C17H22ClN3O2/c1-4-8-23-17-15(18)9-14(10-16(17)22-3)11-19-13(2)12-21-7-5-6-20-21/h4-7,9-10,13,19H,1,8,11-12H2,2-3H3
InChIKeyZTVQHLVKXVYXBQ-UHFFFAOYSA-N
MW335.84 g/mol
LogP3.29
Rot. Bonds9

About N-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]-1-pyrazol-1-ylpropan-2-amine

N-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]-1-pyrazol-1-ylpropan-2-amine (PubChem CID 46990473) has the molecular formula C17H22ClN3O2 and a molecular weight of 335.84 g/mol. Its IUPAC name is N-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]-1-pyrazol-1-ylpropan-2-amine.

Molecular Properties

Compound NameN-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]-1-pyrazol-1-ylpropan-2-amine
PubChem CID46990473
Molecular FormulaC17H22ClN3O2
Molecular Weight335.84 g/mol
Exact Mass335.14
IUPAC NameN-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]-1-pyrazol-1-ylpropan-2-amine
SMILESC=CCOc1c(Cl)cc(CNC(C)Cn2cccn2)cc1OC
InChIInChI=1S/C17H22ClN3O2/c1-4-8-23-17-15(18)9-14(10-16(17)22-3)11-19-13(2)12-21-7-5-6-20-21/h4-7,9-10,13,19H,1,8,11-12H2,2-3H3
InChIKeyZTVQHLVKXVYXBQ-UHFFFAOYSA-N
XLogP3.29
TPSA48.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.84
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]-1-pyrazol-1-ylpropan-2-amine?
The IUPAC name of N-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]-1-pyrazol-1-ylpropan-2-amine (CID 46990473) is N-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]-1-pyrazol-1-ylpropan-2-amine.
What is the SMILES notation for N-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]-1-pyrazol-1-ylpropan-2-amine?
The canonical SMILES for N-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]-1-pyrazol-1-ylpropan-2-amine is C=CCOc1c(Cl)cc(CNC(C)Cn2cccn2)cc1OC.
What is the InChIKey of N-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]-1-pyrazol-1-ylpropan-2-amine?
The InChIKey is ZTVQHLVKXVYXBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN3O2/c1-4-8-23-17-15(18)9-14(10-16(17)22-3)11-19-13(2)12-21-7-5-6-20-21/h4-7,9-10,13,19H,1,8,11-12H2,2-3H3.
What are the key properties of N-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]-1-pyrazol-1-ylpropan-2-amine?
N-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]-1-pyrazol-1-ylpropan-2-amine has a molecular weight of 335.84 g/mol, XLogP of 3.29, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]-1-pyrazol-1-ylpropan-2-amine is sourced from PubChem (CID 46990473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).