N-[(1-ethylpyrazol-4-yl)methyl]-3,4-difluoroaniline

C12H13F2N3 — CID 19614630

IUPACN-[(1-ethylpyrazol-4-yl)methyl]-3,4-difluoroaniline
SMILESCCn1cc(CNc2ccc(F)c(F)c2)cn1
InChIInChI=1S/C12H13F2N3/c1-2-17-8-9(7-16-17)6-15-10-3-4-11(13)12(14)5-10/h3-5,7-8,15H,2,6H2,1H3
InChIKeyMPDCKGCOABKBLR-UHFFFAOYSA-N
MW237.25 g/mol
LogP2.79
Rot. Bonds4

About N-[(1-ethylpyrazol-4-yl)methyl]-3,4-difluoroaniline

N-[(1-ethylpyrazol-4-yl)methyl]-3,4-difluoroaniline (PubChem CID 19614630) has the molecular formula C12H13F2N3 and a molecular weight of 237.25 g/mol. Its IUPAC name is N-[(1-ethylpyrazol-4-yl)methyl]-3,4-difluoroaniline.

Molecular Properties

Compound NameN-[(1-ethylpyrazol-4-yl)methyl]-3,4-difluoroaniline
PubChem CID19614630
Molecular FormulaC12H13F2N3
Molecular Weight237.25 g/mol
Exact Mass237.11
IUPAC NameN-[(1-ethylpyrazol-4-yl)methyl]-3,4-difluoroaniline
SMILESCCn1cc(CNc2ccc(F)c(F)c2)cn1
InChIInChI=1S/C12H13F2N3/c1-2-17-8-9(7-16-17)6-15-10-3-4-11(13)12(14)5-10/h3-5,7-8,15H,2,6H2,1H3
InChIKeyMPDCKGCOABKBLR-UHFFFAOYSA-N
XLogP2.79
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(1-ethylpyrazol-4-yl)methyl]-3,4-difluoroaniline?
The IUPAC name of N-[(1-ethylpyrazol-4-yl)methyl]-3,4-difluoroaniline (CID 19614630) is N-[(1-ethylpyrazol-4-yl)methyl]-3,4-difluoroaniline.
What is the SMILES notation for N-[(1-ethylpyrazol-4-yl)methyl]-3,4-difluoroaniline?
The canonical SMILES for N-[(1-ethylpyrazol-4-yl)methyl]-3,4-difluoroaniline is CCn1cc(CNc2ccc(F)c(F)c2)cn1.
What is the InChIKey of N-[(1-ethylpyrazol-4-yl)methyl]-3,4-difluoroaniline?
The InChIKey is MPDCKGCOABKBLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2N3/c1-2-17-8-9(7-16-17)6-15-10-3-4-11(13)12(14)5-10/h3-5,7-8,15H,2,6H2,1H3.
What are the key properties of N-[(1-ethylpyrazol-4-yl)methyl]-3,4-difluoroaniline?
N-[(1-ethylpyrazol-4-yl)methyl]-3,4-difluoroaniline has a molecular weight of 237.25 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-ethylpyrazol-4-yl)methyl]-3,4-difluoroaniline is sourced from PubChem (CID 19614630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).