N-[[4-(difluoromethoxy)phenyl]methyl]-1-methylpyrazol-4-amine

C12H13F2N3O — CID 43535029

IUPACN-[[4-(difluoromethoxy)phenyl]methyl]-1-methylpyrazol-4-amine
SMILESCn1cc(NCc2ccc(OC(F)F)cc2)cn1
InChIInChI=1S/C12H13F2N3O/c1-17-8-10(7-16-17)15-6-9-2-4-11(5-3-9)18-12(13)14/h2-5,7-8,12,15H,6H2,1H3
InChIKeyXISPKGBNJIEJPV-UHFFFAOYSA-N
MW253.25 g/mol
LogP2.63
Rot. Bonds5

About N-[[4-(difluoromethoxy)phenyl]methyl]-1-methylpyrazol-4-amine

N-[[4-(difluoromethoxy)phenyl]methyl]-1-methylpyrazol-4-amine (PubChem CID 43535029) has the molecular formula C12H13F2N3O and a molecular weight of 253.25 g/mol. Its IUPAC name is N-[[4-(difluoromethoxy)phenyl]methyl]-1-methylpyrazol-4-amine.

Molecular Properties

Compound NameN-[[4-(difluoromethoxy)phenyl]methyl]-1-methylpyrazol-4-amine
PubChem CID43535029
Molecular FormulaC12H13F2N3O
Molecular Weight253.25 g/mol
Exact Mass253.10
IUPAC NameN-[[4-(difluoromethoxy)phenyl]methyl]-1-methylpyrazol-4-amine
SMILESCn1cc(NCc2ccc(OC(F)F)cc2)cn1
InChIInChI=1S/C12H13F2N3O/c1-17-8-10(7-16-17)15-6-9-2-4-11(5-3-9)18-12(13)14/h2-5,7-8,12,15H,6H2,1H3
InChIKeyXISPKGBNJIEJPV-UHFFFAOYSA-N
XLogP2.63
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.25
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(difluoromethoxy)phenyl]methyl]-1-methylpyrazol-4-amine?
The IUPAC name of N-[[4-(difluoromethoxy)phenyl]methyl]-1-methylpyrazol-4-amine (CID 43535029) is N-[[4-(difluoromethoxy)phenyl]methyl]-1-methylpyrazol-4-amine.
What is the SMILES notation for N-[[4-(difluoromethoxy)phenyl]methyl]-1-methylpyrazol-4-amine?
The canonical SMILES for N-[[4-(difluoromethoxy)phenyl]methyl]-1-methylpyrazol-4-amine is Cn1cc(NCc2ccc(OC(F)F)cc2)cn1.
What is the InChIKey of N-[[4-(difluoromethoxy)phenyl]methyl]-1-methylpyrazol-4-amine?
The InChIKey is XISPKGBNJIEJPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2N3O/c1-17-8-10(7-16-17)15-6-9-2-4-11(5-3-9)18-12(13)14/h2-5,7-8,12,15H,6H2,1H3.
What are the key properties of N-[[4-(difluoromethoxy)phenyl]methyl]-1-methylpyrazol-4-amine?
N-[[4-(difluoromethoxy)phenyl]methyl]-1-methylpyrazol-4-amine has a molecular weight of 253.25 g/mol, XLogP of 2.63, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(difluoromethoxy)phenyl]methyl]-1-methylpyrazol-4-amine is sourced from PubChem (CID 43535029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).