N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-(1H-pyrazol-5-yl)methanamine

C12H12ClF2N3O — CID 61283907

IUPACN-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-(1H-pyrazol-5-yl)methanamine
SMILESFC(F)Oc1ccc(Cl)cc1CNCc1ccn[nH]1
InChIInChI=1S/C12H12ClF2N3O/c13-9-1-2-11(19-12(14)15)8(5-9)6-16-7-10-3-4-17-18-10/h1-5,12,16H,6-7H2,(H,17,18)
InChIKeySZARRHKZDZKGOY-UHFFFAOYSA-N
MW287.70 g/mol
LogP2.95
Rot. Bonds6

About N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-(1H-pyrazol-5-yl)methanamine

N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-(1H-pyrazol-5-yl)methanamine (PubChem CID 61283907) has the molecular formula C12H12ClF2N3O and a molecular weight of 287.70 g/mol. Its IUPAC name is N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-(1H-pyrazol-5-yl)methanamine.

Molecular Properties

Compound NameN-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-(1H-pyrazol-5-yl)methanamine
PubChem CID61283907
Molecular FormulaC12H12ClF2N3O
Molecular Weight287.70 g/mol
Exact Mass287.06
IUPAC NameN-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-(1H-pyrazol-5-yl)methanamine
SMILESFC(F)Oc1ccc(Cl)cc1CNCc1ccn[nH]1
InChIInChI=1S/C12H12ClF2N3O/c13-9-1-2-11(19-12(14)15)8(5-9)6-16-7-10-3-4-17-18-10/h1-5,12,16H,6-7H2,(H,17,18)
InChIKeySZARRHKZDZKGOY-UHFFFAOYSA-N
XLogP2.95
TPSA49.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.70
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-(1H-pyrazol-5-yl)methanamine?
The IUPAC name of N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-(1H-pyrazol-5-yl)methanamine (CID 61283907) is N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-(1H-pyrazol-5-yl)methanamine.
What is the SMILES notation for N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-(1H-pyrazol-5-yl)methanamine?
The canonical SMILES for N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-(1H-pyrazol-5-yl)methanamine is FC(F)Oc1ccc(Cl)cc1CNCc1ccn[nH]1.
What is the InChIKey of N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-(1H-pyrazol-5-yl)methanamine?
The InChIKey is SZARRHKZDZKGOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClF2N3O/c13-9-1-2-11(19-12(14)15)8(5-9)6-16-7-10-3-4-17-18-10/h1-5,12,16H,6-7H2,(H,17,18).
What are the key properties of N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-(1H-pyrazol-5-yl)methanamine?
N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-(1H-pyrazol-5-yl)methanamine has a molecular weight of 287.70 g/mol, XLogP of 2.95, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-(1H-pyrazol-5-yl)methanamine is sourced from PubChem (CID 61283907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).