N-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-2,2-difluoroethanamine

C8H12ClF2N3 — CID 115406613

IUPACN-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-2,2-difluoroethanamine
SMILESCc1nn(C)c(CNCC(F)F)c1Cl
InChIInChI=1S/C8H12ClF2N3/c1-5-8(9)6(14(2)13-5)3-12-4-7(10)11/h7,12H,3-4H2,1-2H3
InChIKeySPSFQABNVCYRRY-UHFFFAOYSA-N
MW223.65 g/mol
LogP1.74
Rot. Bonds4

About N-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-2,2-difluoroethanamine

N-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-2,2-difluoroethanamine (PubChem CID 115406613) has the molecular formula C8H12ClF2N3 and a molecular weight of 223.65 g/mol. Its IUPAC name is N-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-2,2-difluoroethanamine.

Molecular Properties

Compound NameN-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-2,2-difluoroethanamine
PubChem CID115406613
Molecular FormulaC8H12ClF2N3
Molecular Weight223.65 g/mol
Exact Mass223.07
IUPAC NameN-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-2,2-difluoroethanamine
SMILESCc1nn(C)c(CNCC(F)F)c1Cl
InChIInChI=1S/C8H12ClF2N3/c1-5-8(9)6(14(2)13-5)3-12-4-7(10)11/h7,12H,3-4H2,1-2H3
InChIKeySPSFQABNVCYRRY-UHFFFAOYSA-N
XLogP1.74
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.65
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-Chloro-3,5-dimethyl-pyrazol-1-yl)-ethylamine hydrochloride
CID 16192641
N-(butan-2-yl)-2-[4-chloro-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetamide
CID 3124864
2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)ethan-1-amine
CID 6484254
N-(tert-butyl)-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazolyl]acetamide
CID 744102
N-butyl-2-[4-chloro-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetamide
CID 4037655
1-[4-chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]methanamine
CID 71053772
3,5-dimethyl-1-(2,2,2-trifluoroethyl)-1H-pyrazol-4-amine hydrochloride
CID 90484320
(4-iodo-1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl)methanamine hydrochloride
CID 137964091
4-Chloro-1-(difluoromethyl)-3,5-dimethyl-1H-pyrazole
CID 129794178
2-[4-chloro-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetamide
CID 1548671
2-[4-Chloro-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-YL]-N~1~-cyclopropylpropanamide
CID 4770262
2-[4-chloro-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]-N-cyclopentylpropanamide
CID 4770957

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-2,2-difluoroethanamine?
The IUPAC name of N-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-2,2-difluoroethanamine (CID 115406613) is N-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-2,2-difluoroethanamine.
What is the SMILES notation for N-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-2,2-difluoroethanamine?
The canonical SMILES for N-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-2,2-difluoroethanamine is Cc1nn(C)c(CNCC(F)F)c1Cl.
What is the InChIKey of N-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-2,2-difluoroethanamine?
The InChIKey is SPSFQABNVCYRRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12ClF2N3/c1-5-8(9)6(14(2)13-5)3-12-4-7(10)11/h7,12H,3-4H2,1-2H3.
What are the key properties of N-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-2,2-difluoroethanamine?
N-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-2,2-difluoroethanamine has a molecular weight of 223.65 g/mol, XLogP of 1.74, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-2,2-difluoroethanamine is sourced from PubChem (CID 115406613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).