3-(difluoromethoxy)-N-[(2-methylpyrazol-3-yl)methyl]aniline

C12H13F2N3O — CID 43699106

IUPAC3-(difluoromethoxy)-N-[(2-methylpyrazol-3-yl)methyl]aniline
SMILESCn1nccc1CNc1cccc(OC(F)F)c1
InChIInChI=1S/C12H13F2N3O/c1-17-10(5-6-16-17)8-15-9-3-2-4-11(7-9)18-12(13)14/h2-7,12,15H,8H2,1H3
InChIKeyNQDRSCFAAONBIT-UHFFFAOYSA-N
MW253.25 g/mol
LogP2.63
Rot. Bonds5

About 3-(difluoromethoxy)-N-[(2-methylpyrazol-3-yl)methyl]aniline

3-(difluoromethoxy)-N-[(2-methylpyrazol-3-yl)methyl]aniline (PubChem CID 43699106) has the molecular formula C12H13F2N3O and a molecular weight of 253.25 g/mol. Its IUPAC name is 3-(difluoromethoxy)-N-[(2-methylpyrazol-3-yl)methyl]aniline.

Molecular Properties

Compound Name3-(difluoromethoxy)-N-[(2-methylpyrazol-3-yl)methyl]aniline
PubChem CID43699106
Molecular FormulaC12H13F2N3O
Molecular Weight253.25 g/mol
Exact Mass253.10
IUPAC Name3-(difluoromethoxy)-N-[(2-methylpyrazol-3-yl)methyl]aniline
SMILESCn1nccc1CNc1cccc(OC(F)F)c1
InChIInChI=1S/C12H13F2N3O/c1-17-10(5-6-16-17)8-15-9-3-2-4-11(7-9)18-12(13)14/h2-7,12,15H,8H2,1H3
InChIKeyNQDRSCFAAONBIT-UHFFFAOYSA-N
XLogP2.63
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.25
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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US10071988, Example 101
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3-methoxy-5-(1H-pyrazol-1-yl)aniline
CID 80749408
1-(2,2-difluoroethyl)-N-(4-methoxybenzyl)-1H-pyrazol-4-amine
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Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethoxy)-N-[(2-methylpyrazol-3-yl)methyl]aniline?
The IUPAC name of 3-(difluoromethoxy)-N-[(2-methylpyrazol-3-yl)methyl]aniline (CID 43699106) is 3-(difluoromethoxy)-N-[(2-methylpyrazol-3-yl)methyl]aniline.
What is the SMILES notation for 3-(difluoromethoxy)-N-[(2-methylpyrazol-3-yl)methyl]aniline?
The canonical SMILES for 3-(difluoromethoxy)-N-[(2-methylpyrazol-3-yl)methyl]aniline is Cn1nccc1CNc1cccc(OC(F)F)c1.
What is the InChIKey of 3-(difluoromethoxy)-N-[(2-methylpyrazol-3-yl)methyl]aniline?
The InChIKey is NQDRSCFAAONBIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2N3O/c1-17-10(5-6-16-17)8-15-9-3-2-4-11(7-9)18-12(13)14/h2-7,12,15H,8H2,1H3.
What are the key properties of 3-(difluoromethoxy)-N-[(2-methylpyrazol-3-yl)methyl]aniline?
3-(difluoromethoxy)-N-[(2-methylpyrazol-3-yl)methyl]aniline has a molecular weight of 253.25 g/mol, XLogP of 2.63, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethoxy)-N-[(2-methylpyrazol-3-yl)methyl]aniline is sourced from PubChem (CID 43699106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).