N-[[3-(2-chlorophenyl)-1-(4-methoxyphenyl)pyrazol-4-yl]methyl]-1-[(2R)-oxolan-2-yl]methanamine

C22H24ClN3O2 — CID 26393626

IUPACN-[[3-(2-chlorophenyl)-1-(4-methoxyphenyl)pyrazol-4-yl]methyl]-1-[(2R)-oxolan-2-yl]methanamine
SMILESCOc1ccc(-n2cc(CNC[C@H]3CCCO3)c(-c3ccccc3Cl)n2)cc1
InChIInChI=1S/C22H24ClN3O2/c1-27-18-10-8-17(9-11-18)26-15-16(13-24-14-19-5-4-12-28-19)22(25-26)20-6-2-3-7-21(20)23/h2-3,6-11,15,19,24H,4-5,12-14H2,1H3/t19-/m1/s1
InChIKeyIHZOHPYPYKKNQD-LJQANCHMSA-N
MW397.91 g/mol
LogP4.47
Rot. Bonds7

About N-[[3-(2-chlorophenyl)-1-(4-methoxyphenyl)pyrazol-4-yl]methyl]-1-[(2R)-oxolan-2-yl]methanamine

N-[[3-(2-chlorophenyl)-1-(4-methoxyphenyl)pyrazol-4-yl]methyl]-1-[(2R)-oxolan-2-yl]methanamine (PubChem CID 26393626) has the molecular formula C22H24ClN3O2 and a molecular weight of 397.91 g/mol. Its IUPAC name is N-[[3-(2-chlorophenyl)-1-(4-methoxyphenyl)pyrazol-4-yl]methyl]-1-[(2R)-oxolan-2-yl]methanamine.

Molecular Properties

Compound NameN-[[3-(2-chlorophenyl)-1-(4-methoxyphenyl)pyrazol-4-yl]methyl]-1-[(2R)-oxolan-2-yl]methanamine
PubChem CID26393626
Molecular FormulaC22H24ClN3O2
Molecular Weight397.91 g/mol
Exact Mass397.16
IUPAC NameN-[[3-(2-chlorophenyl)-1-(4-methoxyphenyl)pyrazol-4-yl]methyl]-1-[(2R)-oxolan-2-yl]methanamine
SMILESCOc1ccc(-n2cc(CNC[C@H]3CCCO3)c(-c3ccccc3Cl)n2)cc1
InChIInChI=1S/C22H24ClN3O2/c1-27-18-10-8-17(9-11-18)26-15-16(13-24-14-19-5-4-12-28-19)22(25-26)20-6-2-3-7-21(20)23/h2-3,6-11,15,19,24H,4-5,12-14H2,1H3/t19-/m1/s1
InChIKeyIHZOHPYPYKKNQD-LJQANCHMSA-N
XLogP4.47
TPSA48.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.91
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]methyl]-1-[(2R)-oxolan-2-yl]methanamine
CID 42556965
N-[[3-(2-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]-1-[(2S)-oxolan-2-yl]methanamine
CID 41041101
N-[[3-(2-chlorophenyl)-1-(4-methoxyphenyl)pyrazol-4-yl]methyl]-2,2-dimethyloxan-4-amine
CID 45217445
(4R)-N-[[3-(2-chlorophenyl)-1-(4-methoxyphenyl)pyrazol-4-yl]methyl]-2,2-dimethyloxan-4-amine
CID 42509867
1-[[3-(2-chlorophenyl)-1-(4-methoxyphenyl)pyrazol-4-yl]methyl]piperidin-3-ol
CID 70711620
N-[[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]methyl]-1-(oxolan-2-yl)methanamine
CID 45175342
N-[[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methyl]-1-(oxolan-2-yl)methanamine
CID 119108573
N-[(2-methoxyphenyl)methyl]-1-[(2S)-oxolan-2-yl]methanamine
CID 964934
N-[(2,3-dichlorophenyl)methyl]-1-[(2R)-oxolan-2-yl]methanamine
CID 7458212
(E)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
CID 2576244
N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-(oxolan-2-yl)methanamine;hydrochloride
CID 119948139
N-[[4-[(2-chlorophenyl)methoxy]phenyl]methyl]-1-[(2R)-oxolan-2-yl]methanamine
CID 27137747

Frequently Asked Questions

What is the IUPAC name of N-[[3-(2-chlorophenyl)-1-(4-methoxyphenyl)pyrazol-4-yl]methyl]-1-[(2R)-oxolan-2-yl]methanamine?
The IUPAC name of N-[[3-(2-chlorophenyl)-1-(4-methoxyphenyl)pyrazol-4-yl]methyl]-1-[(2R)-oxolan-2-yl]methanamine (CID 26393626) is N-[[3-(2-chlorophenyl)-1-(4-methoxyphenyl)pyrazol-4-yl]methyl]-1-[(2R)-oxolan-2-yl]methanamine.
What is the SMILES notation for N-[[3-(2-chlorophenyl)-1-(4-methoxyphenyl)pyrazol-4-yl]methyl]-1-[(2R)-oxolan-2-yl]methanamine?
The canonical SMILES for N-[[3-(2-chlorophenyl)-1-(4-methoxyphenyl)pyrazol-4-yl]methyl]-1-[(2R)-oxolan-2-yl]methanamine is COc1ccc(-n2cc(CNC[C@H]3CCCO3)c(-c3ccccc3Cl)n2)cc1.
What is the InChIKey of N-[[3-(2-chlorophenyl)-1-(4-methoxyphenyl)pyrazol-4-yl]methyl]-1-[(2R)-oxolan-2-yl]methanamine?
The InChIKey is IHZOHPYPYKKNQD-LJQANCHMSA-N. The full InChI is InChI=1S/C22H24ClN3O2/c1-27-18-10-8-17(9-11-18)26-15-16(13-24-14-19-5-4-12-28-19)22(25-26)20-6-2-3-7-21(20)23/h2-3,6-11,15,19,24H,4-5,12-14H2,1H3/t19-/m1/s1.
What are the key properties of N-[[3-(2-chlorophenyl)-1-(4-methoxyphenyl)pyrazol-4-yl]methyl]-1-[(2R)-oxolan-2-yl]methanamine?
N-[[3-(2-chlorophenyl)-1-(4-methoxyphenyl)pyrazol-4-yl]methyl]-1-[(2R)-oxolan-2-yl]methanamine has a molecular weight of 397.91 g/mol, XLogP of 4.47, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(2-chlorophenyl)-1-(4-methoxyphenyl)pyrazol-4-yl]methyl]-1-[(2R)-oxolan-2-yl]methanamine is sourced from PubChem (CID 26393626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).