N-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-4-[chloro(difluoro)methoxy]aniline

C15H18ClF2N3O — CID 68721812

IUPACN-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-4-[chloro(difluoro)methoxy]aniline
SMILESCC(C)(C)c1[nH]ncc1CNc1ccc(OC(F)(F)Cl)cc1
InChIInChI=1S/C15H18ClF2N3O/c1-14(2,3)13-10(9-20-21-13)8-19-11-4-6-12(7-5-11)22-15(16,17)18/h4-7,9,19H,8H2,1-3H3,(H,20,21)
InChIKeyOZUNRAWDNOSGHN-UHFFFAOYSA-N
MW329.78 g/mol
LogP4.49
Rot. Bonds5

About N-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-4-[chloro(difluoro)methoxy]aniline

N-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-4-[chloro(difluoro)methoxy]aniline (PubChem CID 68721812) has the molecular formula C15H18ClF2N3O and a molecular weight of 329.78 g/mol. Its IUPAC name is N-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-4-[chloro(difluoro)methoxy]aniline.

Molecular Properties

Compound NameN-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-4-[chloro(difluoro)methoxy]aniline
PubChem CID68721812
Molecular FormulaC15H18ClF2N3O
Molecular Weight329.78 g/mol
Exact Mass329.11
IUPAC NameN-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-4-[chloro(difluoro)methoxy]aniline
SMILESCC(C)(C)c1[nH]ncc1CNc1ccc(OC(F)(F)Cl)cc1
InChIInChI=1S/C15H18ClF2N3O/c1-14(2,3)13-10(9-20-21-13)8-19-11-4-6-12(7-5-11)22-15(16,17)18/h4-7,9,19H,8H2,1-3H3,(H,20,21)
InChIKeyOZUNRAWDNOSGHN-UHFFFAOYSA-N
XLogP4.49
TPSA49.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.78
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-4-[chloro(difluoro)methoxy]aniline?
The IUPAC name of N-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-4-[chloro(difluoro)methoxy]aniline (CID 68721812) is N-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-4-[chloro(difluoro)methoxy]aniline.
What is the SMILES notation for N-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-4-[chloro(difluoro)methoxy]aniline?
The canonical SMILES for N-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-4-[chloro(difluoro)methoxy]aniline is CC(C)(C)c1[nH]ncc1CNc1ccc(OC(F)(F)Cl)cc1.
What is the InChIKey of N-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-4-[chloro(difluoro)methoxy]aniline?
The InChIKey is OZUNRAWDNOSGHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClF2N3O/c1-14(2,3)13-10(9-20-21-13)8-19-11-4-6-12(7-5-11)22-15(16,17)18/h4-7,9,19H,8H2,1-3H3,(H,20,21).
What are the key properties of N-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-4-[chloro(difluoro)methoxy]aniline?
N-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-4-[chloro(difluoro)methoxy]aniline has a molecular weight of 329.78 g/mol, XLogP of 4.49, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-4-[chloro(difluoro)methoxy]aniline is sourced from PubChem (CID 68721812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).