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

C12H12ClF2N3O — CID 43776625

IUPACN-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-methylpyrazol-4-amine
SMILESCn1cc(NCc2cc(Cl)ccc2OC(F)F)cn1
InChIInChI=1S/C12H12ClF2N3O/c1-18-7-10(6-17-18)16-5-8-4-9(13)2-3-11(8)19-12(14)15/h2-4,6-7,12,16H,5H2,1H3
InChIKeyRYQJSALNTPJFQT-UHFFFAOYSA-N
MW287.70 g/mol
LogP3.29
Rot. Bonds5

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

N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-methylpyrazol-4-amine (PubChem CID 43776625) 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-methylpyrazol-4-amine.

Molecular Properties

Compound NameN-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-methylpyrazol-4-amine
PubChem CID43776625
Molecular FormulaC12H12ClF2N3O
Molecular Weight287.70 g/mol
Exact Mass287.06
IUPAC NameN-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-methylpyrazol-4-amine
SMILESCn1cc(NCc2cc(Cl)ccc2OC(F)F)cn1
InChIInChI=1S/C12H12ClF2N3O/c1-18-7-10(6-17-18)16-5-8-4-9(13)2-3-11(8)19-12(14)15/h2-4,6-7,12,16H,5H2,1H3
InChIKeyRYQJSALNTPJFQT-UHFFFAOYSA-N
XLogP3.29
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.70
LogP ≤ 53.29
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-methylpyrazol-4-amine?
The IUPAC name of N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-methylpyrazol-4-amine (CID 43776625) is N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-methylpyrazol-4-amine.
What is the SMILES notation for N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-methylpyrazol-4-amine?
The canonical SMILES for N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-methylpyrazol-4-amine is Cn1cc(NCc2cc(Cl)ccc2OC(F)F)cn1.
What is the InChIKey of N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-methylpyrazol-4-amine?
The InChIKey is RYQJSALNTPJFQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClF2N3O/c1-18-7-10(6-17-18)16-5-8-4-9(13)2-3-11(8)19-12(14)15/h2-4,6-7,12,16H,5H2,1H3.
What are the key properties of N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-methylpyrazol-4-amine?
N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-methylpyrazol-4-amine has a molecular weight of 287.70 g/mol, XLogP of 3.29, 5 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-methylpyrazol-4-amine is sourced from PubChem (CID 43776625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).