1-[1-(2,2-difluoroethyl)pyrazol-3-yl]-N-(thiophen-2-ylmethyl)methanamine

C11H13F2N3S — CID 122168476

IUPAC1-[1-(2,2-difluoroethyl)pyrazol-3-yl]-N-(thiophen-2-ylmethyl)methanamine
SMILESFC(F)Cn1ccc(CNCc2cccs2)n1
InChIInChI=1S/C11H13F2N3S/c12-11(13)8-16-4-3-9(15-16)6-14-7-10-2-1-5-17-10/h1-5,11,14H,6-8H2
InChIKeyNSBSVBRPGDMIPY-UHFFFAOYSA-N
MW257.31 g/mol
LogP2.50
Rot. Bonds6

About 1-[1-(2,2-difluoroethyl)pyrazol-3-yl]-N-(thiophen-2-ylmethyl)methanamine

1-[1-(2,2-difluoroethyl)pyrazol-3-yl]-N-(thiophen-2-ylmethyl)methanamine (PubChem CID 122168476) has the molecular formula C11H13F2N3S and a molecular weight of 257.31 g/mol. Its IUPAC name is 1-[1-(2,2-difluoroethyl)pyrazol-3-yl]-N-(thiophen-2-ylmethyl)methanamine.

Molecular Properties

Compound Name1-[1-(2,2-difluoroethyl)pyrazol-3-yl]-N-(thiophen-2-ylmethyl)methanamine
PubChem CID122168476
Molecular FormulaC11H13F2N3S
Molecular Weight257.31 g/mol
Exact Mass257.08
IUPAC Name1-[1-(2,2-difluoroethyl)pyrazol-3-yl]-N-(thiophen-2-ylmethyl)methanamine
SMILESFC(F)Cn1ccc(CNCc2cccs2)n1
InChIInChI=1S/C11H13F2N3S/c12-11(13)8-16-4-3-9(15-16)6-14-7-10-2-1-5-17-10/h1-5,11,14H,6-8H2
InChIKeyNSBSVBRPGDMIPY-UHFFFAOYSA-N
XLogP2.50
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.31
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-(2-fluoroethyl)pyrazol-3-yl]-N-(thiophen-2-ylmethyl)methanamine;hydrochloride
CID 126967555
N-[[1-(2,2-difluoroethyl)pyrazol-3-yl]methyl]-1-(3-fluorophenyl)methanamine
CID 122168263
N-[[1-(2,2-difluoroethyl)pyrazol-3-yl]methyl]propan-1-amine
CID 122168966
1-[1-(2,2-difluoroethyl)pyrazol-3-yl]-N-[(1,3-dimethylpyrazol-4-yl)methyl]methanamine;hydrochloride
CID 126963870
N-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]-1-(1-propylpyrazol-3-yl)methanamine
CID 122167663
1-(3-fluorophenyl)-N-[[1-(2-methylpropyl)pyrazol-3-yl]methyl]methanamine;hydrochloride
CID 126964397
1-(2,2-difluoroethyl)-3-(2,2-dimethylpropyl)pyrazole
CID 135157683
4-fluoro-3-[(thiophen-2-ylmethylamino)methyl]benzonitrile
CID 43245336
N-(quinoxalin-2-ylmethyl)-1-thiophen-2-ylmethanamine
CID 43769302
N-[(3-methylimidazol-4-yl)methyl]-1-thiophen-2-ylmethanamine
CID 62999179
1-(3-fluorophenyl)-N-(thiophen-2-ylmethyl)methanamine
CID 28668397
N-[(1-pentan-3-ylpyrazol-3-yl)methyl]-1-thiophen-2-ylpropan-2-amine
CID 64800130

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,2-difluoroethyl)pyrazol-3-yl]-N-(thiophen-2-ylmethyl)methanamine?
The IUPAC name of 1-[1-(2,2-difluoroethyl)pyrazol-3-yl]-N-(thiophen-2-ylmethyl)methanamine (CID 122168476) is 1-[1-(2,2-difluoroethyl)pyrazol-3-yl]-N-(thiophen-2-ylmethyl)methanamine.
What is the SMILES notation for 1-[1-(2,2-difluoroethyl)pyrazol-3-yl]-N-(thiophen-2-ylmethyl)methanamine?
The canonical SMILES for 1-[1-(2,2-difluoroethyl)pyrazol-3-yl]-N-(thiophen-2-ylmethyl)methanamine is FC(F)Cn1ccc(CNCc2cccs2)n1.
What is the InChIKey of 1-[1-(2,2-difluoroethyl)pyrazol-3-yl]-N-(thiophen-2-ylmethyl)methanamine?
The InChIKey is NSBSVBRPGDMIPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F2N3S/c12-11(13)8-16-4-3-9(15-16)6-14-7-10-2-1-5-17-10/h1-5,11,14H,6-8H2.
What are the key properties of 1-[1-(2,2-difluoroethyl)pyrazol-3-yl]-N-(thiophen-2-ylmethyl)methanamine?
1-[1-(2,2-difluoroethyl)pyrazol-3-yl]-N-(thiophen-2-ylmethyl)methanamine has a molecular weight of 257.31 g/mol, XLogP of 2.50, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,2-difluoroethyl)pyrazol-3-yl]-N-(thiophen-2-ylmethyl)methanamine is sourced from PubChem (CID 122168476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).