3-chloro-4-(difluoromethoxy)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]aniline

C12H12ClF2N3O — CID 43663580

IUPAC3-chloro-4-(difluoromethoxy)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]aniline
SMILESCc1[nH]ncc1CNc1ccc(OC(F)F)c(Cl)c1
InChIInChI=1S/C12H12ClF2N3O/c1-7-8(6-17-18-7)5-16-9-2-3-11(10(13)4-9)19-12(14)15/h2-4,6,12,16H,5H2,1H3,(H,17,18)
InChIKeyKOUCVOIJJCGCLB-UHFFFAOYSA-N
MW287.70 g/mol
LogP3.59
Rot. Bonds5

About 3-chloro-4-(difluoromethoxy)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]aniline

3-chloro-4-(difluoromethoxy)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]aniline (PubChem CID 43663580) has the molecular formula C12H12ClF2N3O and a molecular weight of 287.70 g/mol. Its IUPAC name is 3-chloro-4-(difluoromethoxy)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]aniline.

Molecular Properties

Compound Name3-chloro-4-(difluoromethoxy)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]aniline
PubChem CID43663580
Molecular FormulaC12H12ClF2N3O
Molecular Weight287.70 g/mol
Exact Mass287.06
IUPAC Name3-chloro-4-(difluoromethoxy)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]aniline
SMILESCc1[nH]ncc1CNc1ccc(OC(F)F)c(Cl)c1
InChIInChI=1S/C12H12ClF2N3O/c1-7-8(6-17-18-7)5-16-9-2-3-11(10(13)4-9)19-12(14)15/h2-4,6,12,16H,5H2,1H3,(H,17,18)
InChIKeyKOUCVOIJJCGCLB-UHFFFAOYSA-N
XLogP3.59
TPSA49.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.70
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-4-ethoxy-N-[(5-methyl-1H-pyrazol-4-yl)methyl]aniline
CID 54864056
3-fluoro-4-methoxy-N-[(5-methyl-1H-pyrazol-4-yl)methyl]aniline
CID 43663743
4-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-2-propan-2-yloxybenzene-1,4-diamine
CID 83002244
3-chloro-4-(difluoromethoxy)-N-(pyridin-4-ylmethyl)aniline
CID 28622662
2-chloro-5-[(5-methyl-1H-pyrazol-4-yl)methylamino]benzonitrile
CID 43686981
N-[(5-methyl-1H-pyrazol-4-yl)methyl]-4-propan-2-yloxyaniline
CID 43663707
3-bromo-4-methoxy-N-[(5-methyl-1H-pyrazol-4-yl)methyl]aniline
CID 63998059
2-[[3-chloro-4-(difluoromethoxy)anilino]methyl]-4-fluorophenol
CID 103947763
3-chloro-4-(difluoromethoxy)-N-(pyrazin-2-ylmethyl)aniline
CID 62763227
3-chloro-4-(difluoromethoxy)-N-[(4-fluoro-3-methylphenyl)methyl]aniline
CID 62120551
3-bromo-4-fluoro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]aniline
CID 115909467
3-iodo-4-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]aniline
CID 43716345

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(difluoromethoxy)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]aniline?
The IUPAC name of 3-chloro-4-(difluoromethoxy)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]aniline (CID 43663580) is 3-chloro-4-(difluoromethoxy)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]aniline.
What is the SMILES notation for 3-chloro-4-(difluoromethoxy)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]aniline?
The canonical SMILES for 3-chloro-4-(difluoromethoxy)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]aniline is Cc1[nH]ncc1CNc1ccc(OC(F)F)c(Cl)c1.
What is the InChIKey of 3-chloro-4-(difluoromethoxy)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]aniline?
The InChIKey is KOUCVOIJJCGCLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClF2N3O/c1-7-8(6-17-18-7)5-16-9-2-3-11(10(13)4-9)19-12(14)15/h2-4,6,12,16H,5H2,1H3,(H,17,18).
What are the key properties of 3-chloro-4-(difluoromethoxy)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]aniline?
3-chloro-4-(difluoromethoxy)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]aniline has a molecular weight of 287.70 g/mol, XLogP of 3.59, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(difluoromethoxy)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]aniline is sourced from PubChem (CID 43663580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).