1-(difluoromethyl)-N-[(4-ethoxyphenyl)methyl]-3-methylpyrazol-4-amine

C14H17F2N3O — CID 122168109

IUPAC1-(difluoromethyl)-N-[(4-ethoxyphenyl)methyl]-3-methylpyrazol-4-amine
SMILESCCOc1ccc(CNc2cn(C(F)F)nc2C)cc1
InChIInChI=1S/C14H17F2N3O/c1-3-20-12-6-4-11(5-7-12)8-17-13-9-19(14(15)16)18-10(13)2/h4-7,9,14,17H,3,8H2,1-2H3
InChIKeyHWJMSFYCVCVYRO-UHFFFAOYSA-N
MW281.31 g/mol
LogP3.60
Rot. Bonds6

About 1-(difluoromethyl)-N-[(4-ethoxyphenyl)methyl]-3-methylpyrazol-4-amine

1-(difluoromethyl)-N-[(4-ethoxyphenyl)methyl]-3-methylpyrazol-4-amine (PubChem CID 122168109) has the molecular formula C14H17F2N3O and a molecular weight of 281.31 g/mol. Its IUPAC name is 1-(difluoromethyl)-N-[(4-ethoxyphenyl)methyl]-3-methylpyrazol-4-amine.

Molecular Properties

Compound Name1-(difluoromethyl)-N-[(4-ethoxyphenyl)methyl]-3-methylpyrazol-4-amine
PubChem CID122168109
Molecular FormulaC14H17F2N3O
Molecular Weight281.31 g/mol
Exact Mass281.13
IUPAC Name1-(difluoromethyl)-N-[(4-ethoxyphenyl)methyl]-3-methylpyrazol-4-amine
SMILESCCOc1ccc(CNc2cn(C(F)F)nc2C)cc1
InChIInChI=1S/C14H17F2N3O/c1-3-20-12-6-4-11(5-7-12)8-17-13-9-19(14(15)16)18-10(13)2/h4-7,9,14,17H,3,8H2,1-2H3
InChIKeyHWJMSFYCVCVYRO-UHFFFAOYSA-N
XLogP3.60
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(difluoromethyl)-N-[(4-ethoxyphenyl)methyl]-3-methylpyrazol-4-amine?
The IUPAC name of 1-(difluoromethyl)-N-[(4-ethoxyphenyl)methyl]-3-methylpyrazol-4-amine (CID 122168109) is 1-(difluoromethyl)-N-[(4-ethoxyphenyl)methyl]-3-methylpyrazol-4-amine.
What is the SMILES notation for 1-(difluoromethyl)-N-[(4-ethoxyphenyl)methyl]-3-methylpyrazol-4-amine?
The canonical SMILES for 1-(difluoromethyl)-N-[(4-ethoxyphenyl)methyl]-3-methylpyrazol-4-amine is CCOc1ccc(CNc2cn(C(F)F)nc2C)cc1.
What is the InChIKey of 1-(difluoromethyl)-N-[(4-ethoxyphenyl)methyl]-3-methylpyrazol-4-amine?
The InChIKey is HWJMSFYCVCVYRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2N3O/c1-3-20-12-6-4-11(5-7-12)8-17-13-9-19(14(15)16)18-10(13)2/h4-7,9,14,17H,3,8H2,1-2H3.
What are the key properties of 1-(difluoromethyl)-N-[(4-ethoxyphenyl)methyl]-3-methylpyrazol-4-amine?
1-(difluoromethyl)-N-[(4-ethoxyphenyl)methyl]-3-methylpyrazol-4-amine has a molecular weight of 281.31 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(difluoromethyl)-N-[(4-ethoxyphenyl)methyl]-3-methylpyrazol-4-amine is sourced from PubChem (CID 122168109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).