N-[[3-(2-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]-1-[(2S)-oxolan-2-yl]methanamine

C22H25N3O2 — CID 41041101

IUPACN-[[3-(2-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]-1-[(2S)-oxolan-2-yl]methanamine
SMILESCOc1ccccc1-c1nn(-c2ccccc2)cc1CNC[C@@H]1CCCO1
InChIInChI=1S/C22H25N3O2/c1-26-21-12-6-5-11-20(21)22-17(14-23-15-19-10-7-13-27-19)16-25(24-22)18-8-3-2-4-9-18/h2-6,8-9,11-12,16,19,23H,7,10,13-15H2,1H3/t19-/m0/s1
InChIKeyNBTAHEKVOYQSJR-IBGZPJMESA-N
MW363.46 g/mol
LogP3.82
Rot. Bonds7

About N-[[3-(2-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]-1-[(2S)-oxolan-2-yl]methanamine

N-[[3-(2-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]-1-[(2S)-oxolan-2-yl]methanamine (PubChem CID 41041101) has the molecular formula C22H25N3O2 and a molecular weight of 363.46 g/mol. Its IUPAC name is N-[[3-(2-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]-1-[(2S)-oxolan-2-yl]methanamine.

Molecular Properties

Compound NameN-[[3-(2-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]-1-[(2S)-oxolan-2-yl]methanamine
PubChem CID41041101
Molecular FormulaC22H25N3O2
Molecular Weight363.46 g/mol
Exact Mass363.19
IUPAC NameN-[[3-(2-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]-1-[(2S)-oxolan-2-yl]methanamine
SMILESCOc1ccccc1-c1nn(-c2ccccc2)cc1CNC[C@@H]1CCCO1
InChIInChI=1S/C22H25N3O2/c1-26-21-12-6-5-11-20(21)22-17(14-23-15-19-10-7-13-27-19)16-25(24-22)18-8-3-2-4-9-18/h2-6,8-9,11-12,16,19,23H,7,10,13-15H2,1H3/t19-/m0/s1
InChIKeyNBTAHEKVOYQSJR-IBGZPJMESA-N
XLogP3.82
TPSA48.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[3-(2-chlorophenyl)-1-(4-methoxyphenyl)pyrazol-4-yl]methyl]-1-[(2R)-oxolan-2-yl]methanamine
CID 26393626
N-[[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]methyl]-1-[(2R)-oxolan-2-yl]methanamine
CID 42556965
N-[(2-methoxyphenyl)methyl]-1-[(2S)-oxolan-2-yl]methanamine
CID 964934
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-[(3-methoxy-2-phenylmethoxyphenyl)methyl]-1-[(2S)-oxolan-2-yl]methanamine
CID 7248431
N-[(2-butoxy-3-methoxyphenyl)methyl]-1-(oxolan-2-yl)methanamine
CID 54847592
1-(4-cyclopropylmorpholin-2-yl)-N-[(1,3-diphenylpyrazol-4-yl)methyl]methanamine
CID 119124621
[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 4-methoxy-1-phenylpyrazole-3-carboxylate
CID 8703402
N-[[2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-1-(oxolan-2-yl)methanamine;hydrochloride
CID 17290269
1-(oxan-2-yl)-N-[(1-phenylpyrazol-4-yl)methyl]methanamine
CID 60976579
3-(2,4-dimethoxyphenyl)-N-methyl-N-(oxolan-2-ylmethyl)-1-phenylpyrazole-4-carboxamide
CID 56503666

Frequently Asked Questions

What is the IUPAC name of N-[[3-(2-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]-1-[(2S)-oxolan-2-yl]methanamine?
The IUPAC name of N-[[3-(2-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]-1-[(2S)-oxolan-2-yl]methanamine (CID 41041101) is N-[[3-(2-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]-1-[(2S)-oxolan-2-yl]methanamine.
What is the SMILES notation for N-[[3-(2-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]-1-[(2S)-oxolan-2-yl]methanamine?
The canonical SMILES for N-[[3-(2-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]-1-[(2S)-oxolan-2-yl]methanamine is COc1ccccc1-c1nn(-c2ccccc2)cc1CNC[C@@H]1CCCO1.
What is the InChIKey of N-[[3-(2-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]-1-[(2S)-oxolan-2-yl]methanamine?
The InChIKey is NBTAHEKVOYQSJR-IBGZPJMESA-N. The full InChI is InChI=1S/C22H25N3O2/c1-26-21-12-6-5-11-20(21)22-17(14-23-15-19-10-7-13-27-19)16-25(24-22)18-8-3-2-4-9-18/h2-6,8-9,11-12,16,19,23H,7,10,13-15H2,1H3/t19-/m0/s1.
What are the key properties of N-[[3-(2-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]-1-[(2S)-oxolan-2-yl]methanamine?
N-[[3-(2-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]-1-[(2S)-oxolan-2-yl]methanamine has a molecular weight of 363.46 g/mol, XLogP of 3.82, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(2-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]-1-[(2S)-oxolan-2-yl]methanamine is sourced from PubChem (CID 41041101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).