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

C21H21ClFN3O — CID 42556965

IUPACN-[[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]methyl]-1-[(2R)-oxolan-2-yl]methanamine
SMILESFc1ccc(-n2cc(CNC[C@H]3CCCO3)c(-c3ccccc3Cl)n2)cc1
InChIInChI=1S/C21H21ClFN3O/c22-20-6-2-1-5-19(20)21-15(12-24-13-18-4-3-11-27-18)14-26(25-21)17-9-7-16(23)8-10-17/h1-2,5-10,14,18,24H,3-4,11-13H2/t18-/m1/s1
InChIKeyVQSYRNOUSCWVHM-GOSISDBHSA-N
MW385.87 g/mol
LogP4.60
Rot. Bonds6

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

N-[[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]methyl]-1-[(2R)-oxolan-2-yl]methanamine (PubChem CID 42556965) has the molecular formula C21H21ClFN3O and a molecular weight of 385.87 g/mol. Its IUPAC name is N-[[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]methyl]-1-[(2R)-oxolan-2-yl]methanamine.

Molecular Properties

Compound NameN-[[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]methyl]-1-[(2R)-oxolan-2-yl]methanamine
PubChem CID42556965
Molecular FormulaC21H21ClFN3O
Molecular Weight385.87 g/mol
Exact Mass385.14
IUPAC NameN-[[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]methyl]-1-[(2R)-oxolan-2-yl]methanamine
SMILESFc1ccc(-n2cc(CNC[C@H]3CCCO3)c(-c3ccccc3Cl)n2)cc1
InChIInChI=1S/C21H21ClFN3O/c22-20-6-2-1-5-19(20)21-15(12-24-13-18-4-3-11-27-18)14-26(25-21)17-9-7-16(23)8-10-17/h1-2,5-10,14,18,24H,3-4,11-13H2/t18-/m1/s1
InChIKeyVQSYRNOUSCWVHM-GOSISDBHSA-N
XLogP4.60
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.87
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]-1-[(2S)-oxolan-2-yl]methanamine
CID 41041101
N-[[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]methyl]-1-(3-methyl-4-pyridinyl)methanamine
CID 42532881
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-[[1-[(4-fluorophenyl)methyl]indol-3-yl]methyl]-1-[(2S)-oxolan-2-yl]methanamine
CID 124783754
N-[(2,3-dichlorophenyl)methyl]-1-[(2R)-oxolan-2-yl]methanamine
CID 7458212
N-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methyl]-1-[(2R)-oxolan-2-yl]methanamine
CID 35698346
N-[(2-chloro-6-fluorophenyl)methyl]-1-[(2S)-oxolan-2-yl]methanamine
CID 834224
N-[[1-[4-(2,5-difluorophenyl)phenyl]-5-(2-fluorophenyl)pyrazol-4-yl]methyl]-1-(oxolan-2-yl)methanamine
CID 142677964
N-[(2-benzyl-5-phenyltriazol-4-yl)methyl]-1-[(2S)-oxolan-2-yl]methanamine
CID 124814533
N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-1-[(2R)-oxolan-2-yl]methanamine
CID 40578642

Frequently Asked Questions

What is the IUPAC name of N-[[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]methyl]-1-[(2R)-oxolan-2-yl]methanamine?
The IUPAC name of N-[[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]methyl]-1-[(2R)-oxolan-2-yl]methanamine (CID 42556965) is N-[[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]methyl]-1-[(2R)-oxolan-2-yl]methanamine.
What is the SMILES notation for N-[[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]methyl]-1-[(2R)-oxolan-2-yl]methanamine?
The canonical SMILES for N-[[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]methyl]-1-[(2R)-oxolan-2-yl]methanamine is Fc1ccc(-n2cc(CNC[C@H]3CCCO3)c(-c3ccccc3Cl)n2)cc1.
What is the InChIKey of N-[[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]methyl]-1-[(2R)-oxolan-2-yl]methanamine?
The InChIKey is VQSYRNOUSCWVHM-GOSISDBHSA-N. The full InChI is InChI=1S/C21H21ClFN3O/c22-20-6-2-1-5-19(20)21-15(12-24-13-18-4-3-11-27-18)14-26(25-21)17-9-7-16(23)8-10-17/h1-2,5-10,14,18,24H,3-4,11-13H2/t18-/m1/s1.
What are the key properties of N-[[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]methyl]-1-[(2R)-oxolan-2-yl]methanamine?
N-[[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]methyl]-1-[(2R)-oxolan-2-yl]methanamine has a molecular weight of 385.87 g/mol, XLogP of 4.60, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]methyl]-1-[(2R)-oxolan-2-yl]methanamine is sourced from PubChem (CID 42556965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).