3-(4-chloro-3,5-dimethylpyrazol-1-yl)-4,4,4-trifluorobutan-2-amine

C9H13ClF3N3 — CID 62130013

IUPAC3-(4-chloro-3,5-dimethylpyrazol-1-yl)-4,4,4-trifluorobutan-2-amine
SMILESCc1nn(C(C(C)N)C(F)(F)F)c(C)c1Cl
InChIInChI=1S/C9H13ClF3N3/c1-4(14)8(9(11,12)13)16-6(3)7(10)5(2)15-16/h4,8H,14H2,1-3H3
InChIKeyVCHYENUQSNXEAB-UHFFFAOYSA-N
MW255.67 g/mol
LogP2.60
Rot. Bonds2

About 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-4,4,4-trifluorobutan-2-amine

3-(4-chloro-3,5-dimethylpyrazol-1-yl)-4,4,4-trifluorobutan-2-amine (PubChem CID 62130013) has the molecular formula C9H13ClF3N3 and a molecular weight of 255.67 g/mol. Its IUPAC name is 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-4,4,4-trifluorobutan-2-amine.

Molecular Properties

Compound Name3-(4-chloro-3,5-dimethylpyrazol-1-yl)-4,4,4-trifluorobutan-2-amine
PubChem CID62130013
Molecular FormulaC9H13ClF3N3
Molecular Weight255.67 g/mol
Exact Mass255.08
IUPAC Name3-(4-chloro-3,5-dimethylpyrazol-1-yl)-4,4,4-trifluorobutan-2-amine
SMILESCc1nn(C(C(C)N)C(F)(F)F)c(C)c1Cl
InChIInChI=1S/C9H13ClF3N3/c1-4(14)8(9(11,12)13)16-6(3)7(10)5(2)15-16/h4,8H,14H2,1-3H3
InChIKeyVCHYENUQSNXEAB-UHFFFAOYSA-N
XLogP2.60
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.67
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-chloro-1,3,5-trimethyl-1 H-pyrazole
CID 13951696
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
3-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)propanenitrile
CID 7017522
1-[4-chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]methanamine
CID 71053772
2-(4,5-dichloro-3-methyl-1H-pyrazol-1-yl)butan-1-amine hydrochloride
CID 90484319
3,5-dimethyl-1-(2,2,2-trifluoroethyl)-1H-pyrazol-4-amine hydrochloride
CID 90484320
5-(difluoromethyl)-1,3-dimethyl-1H-pyrazol-4-amine hydrochloride
CID 132586028
(4-iodo-1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl)methanamine hydrochloride
CID 137964091

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-4,4,4-trifluorobutan-2-amine?
The IUPAC name of 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-4,4,4-trifluorobutan-2-amine (CID 62130013) is 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-4,4,4-trifluorobutan-2-amine.
What is the SMILES notation for 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-4,4,4-trifluorobutan-2-amine?
The canonical SMILES for 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-4,4,4-trifluorobutan-2-amine is Cc1nn(C(C(C)N)C(F)(F)F)c(C)c1Cl.
What is the InChIKey of 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-4,4,4-trifluorobutan-2-amine?
The InChIKey is VCHYENUQSNXEAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClF3N3/c1-4(14)8(9(11,12)13)16-6(3)7(10)5(2)15-16/h4,8H,14H2,1-3H3.
What are the key properties of 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-4,4,4-trifluorobutan-2-amine?
3-(4-chloro-3,5-dimethylpyrazol-1-yl)-4,4,4-trifluorobutan-2-amine has a molecular weight of 255.67 g/mol, XLogP of 2.60, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-4,4,4-trifluorobutan-2-amine is sourced from PubChem (CID 62130013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).