N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-ethylpyrazol-4-amine

C13H14ClF2N3O — CID 43776958

IUPACN-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-ethylpyrazol-4-amine
SMILESCCn1cc(NCc2cc(Cl)ccc2OC(F)F)cn1
InChIInChI=1S/C13H14ClF2N3O/c1-2-19-8-11(7-18-19)17-6-9-5-10(14)3-4-12(9)20-13(15)16/h3-5,7-8,13,17H,2,6H2,1H3
InChIKeyKMRCWHJXGOJLNH-UHFFFAOYSA-N
MW301.72 g/mol
LogP3.77
Rot. Bonds6

About N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-ethylpyrazol-4-amine

N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-ethylpyrazol-4-amine (PubChem CID 43776958) has the molecular formula C13H14ClF2N3O and a molecular weight of 301.72 g/mol. Its IUPAC name is N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-ethylpyrazol-4-amine.

Molecular Properties

Compound NameN-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-ethylpyrazol-4-amine
PubChem CID43776958
Molecular FormulaC13H14ClF2N3O
Molecular Weight301.72 g/mol
Exact Mass301.08
IUPAC NameN-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-ethylpyrazol-4-amine
SMILESCCn1cc(NCc2cc(Cl)ccc2OC(F)F)cn1
InChIInChI=1S/C13H14ClF2N3O/c1-2-19-8-11(7-18-19)17-6-9-5-10(14)3-4-12(9)20-13(15)16/h3-5,7-8,13,17H,2,6H2,1H3
InChIKeyKMRCWHJXGOJLNH-UHFFFAOYSA-N
XLogP3.77
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.72
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-ethylpyrazol-4-amine?
The IUPAC name of N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-ethylpyrazol-4-amine (CID 43776958) is N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-ethylpyrazol-4-amine.
What is the SMILES notation for N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-ethylpyrazol-4-amine?
The canonical SMILES for N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-ethylpyrazol-4-amine is CCn1cc(NCc2cc(Cl)ccc2OC(F)F)cn1.
What is the InChIKey of N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-ethylpyrazol-4-amine?
The InChIKey is KMRCWHJXGOJLNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClF2N3O/c1-2-19-8-11(7-18-19)17-6-9-5-10(14)3-4-12(9)20-13(15)16/h3-5,7-8,13,17H,2,6H2,1H3.
What are the key properties of N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-ethylpyrazol-4-amine?
N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-ethylpyrazol-4-amine has a molecular weight of 301.72 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-ethylpyrazol-4-amine is sourced from PubChem (CID 43776958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).