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

C14H16ClF2N3O — CID 62904241

IUPACN-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-propan-2-ylpyrazol-4-amine
SMILESCC(C)n1cc(NCc2cc(Cl)ccc2OC(F)F)cn1
InChIInChI=1S/C14H16ClF2N3O/c1-9(2)20-8-12(7-19-20)18-6-10-5-11(15)3-4-13(10)21-14(16)17/h3-5,7-9,14,18H,6H2,1-2H3
InChIKeyJGJWEUNCZUFFQF-UHFFFAOYSA-N
MW315.75 g/mol
LogP4.33
Rot. Bonds6

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

N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-propan-2-ylpyrazol-4-amine (PubChem CID 62904241) has the molecular formula C14H16ClF2N3O and a molecular weight of 315.75 g/mol. Its IUPAC name is N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-propan-2-ylpyrazol-4-amine.

Molecular Properties

Compound NameN-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-propan-2-ylpyrazol-4-amine
PubChem CID62904241
Molecular FormulaC14H16ClF2N3O
Molecular Weight315.75 g/mol
Exact Mass315.09
IUPAC NameN-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-propan-2-ylpyrazol-4-amine
SMILESCC(C)n1cc(NCc2cc(Cl)ccc2OC(F)F)cn1
InChIInChI=1S/C14H16ClF2N3O/c1-9(2)20-8-12(7-19-20)18-6-10-5-11(15)3-4-13(10)21-14(16)17/h3-5,7-9,14,18H,6H2,1-2H3
InChIKeyJGJWEUNCZUFFQF-UHFFFAOYSA-N
XLogP4.33
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.75
LogP ≤ 54.33
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-propan-2-ylpyrazol-4-amine?
The IUPAC name of N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-propan-2-ylpyrazol-4-amine (CID 62904241) is N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-propan-2-ylpyrazol-4-amine.
What is the SMILES notation for N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-propan-2-ylpyrazol-4-amine?
The canonical SMILES for N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-propan-2-ylpyrazol-4-amine is CC(C)n1cc(NCc2cc(Cl)ccc2OC(F)F)cn1.
What is the InChIKey of N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-propan-2-ylpyrazol-4-amine?
The InChIKey is JGJWEUNCZUFFQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClF2N3O/c1-9(2)20-8-12(7-19-20)18-6-10-5-11(15)3-4-13(10)21-14(16)17/h3-5,7-9,14,18H,6H2,1-2H3.
What are the key properties of N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-propan-2-ylpyrazol-4-amine?
N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-propan-2-ylpyrazol-4-amine has a molecular weight of 315.75 g/mol, XLogP of 4.33, 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-propan-2-ylpyrazol-4-amine is sourced from PubChem (CID 62904241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).