N-[[1-(2,2-difluoroethyl)-5-methylpyrazol-4-yl]methyl]-1-[1-(2-fluoroethyl)pyrazol-3-yl]methanamine;hydrochloride

C13H19ClF3N5 — CID 126967207

IUPACN-[[1-(2,2-difluoroethyl)-5-methylpyrazol-4-yl]methyl]-1-[1-(2-fluoroethyl)pyrazol-3-yl]methanamine;hydrochloride
SMILESCc1c(CNCc2ccn(CCF)n2)cnn1CC(F)F.Cl
InChIInChI=1S/C13H18F3N5.ClH/c1-10-11(7-18-21(10)9-13(15)16)6-17-8-12-2-4-20(19-12)5-3-14;/h2,4,7,13,17H,3,5-6,8-9H2,1H3;1H
InChIKeySRTNLEDCRUMOJF-UHFFFAOYSA-N
MW337.78 g/mol
LogP2.33
Rot. Bonds8

About N-[[1-(2,2-difluoroethyl)-5-methylpyrazol-4-yl]methyl]-1-[1-(2-fluoroethyl)pyrazol-3-yl]methanamine;hydrochloride

N-[[1-(2,2-difluoroethyl)-5-methylpyrazol-4-yl]methyl]-1-[1-(2-fluoroethyl)pyrazol-3-yl]methanamine;hydrochloride (PubChem CID 126967207) has the molecular formula C13H19ClF3N5 and a molecular weight of 337.78 g/mol. Its IUPAC name is N-[[1-(2,2-difluoroethyl)-5-methylpyrazol-4-yl]methyl]-1-[1-(2-fluoroethyl)pyrazol-3-yl]methanamine;hydrochloride.

Molecular Properties

Compound NameN-[[1-(2,2-difluoroethyl)-5-methylpyrazol-4-yl]methyl]-1-[1-(2-fluoroethyl)pyrazol-3-yl]methanamine;hydrochloride
PubChem CID126967207
Molecular FormulaC13H19ClF3N5
Molecular Weight337.78 g/mol
Exact Mass337.13
IUPAC NameN-[[1-(2,2-difluoroethyl)-5-methylpyrazol-4-yl]methyl]-1-[1-(2-fluoroethyl)pyrazol-3-yl]methanamine;hydrochloride
SMILESCc1c(CNCc2ccn(CCF)n2)cnn1CC(F)F.Cl
InChIInChI=1S/C13H18F3N5.ClH/c1-10-11(7-18-21(10)9-13(15)16)6-17-8-12-2-4-20(19-12)5-3-14;/h2,4,7,13,17H,3,5-6,8-9H2,1H3;1H
InChIKeySRTNLEDCRUMOJF-UHFFFAOYSA-N
XLogP2.33
TPSA47.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.78
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-[[1-(2,2-difluoroethyl)-5-methylpyrazol-4-yl]methylamino]pyrazol-1-yl]ethanol;hydrochloride
CID 126967551
N-[(1,3-dimethylpyrazol-4-yl)methyl]-1-[1-(2-fluoroethyl)pyrazol-3-yl]methanamine;hydrochloride
CID 126968344
N-[[1-(2-fluoroethyl)pyrazol-3-yl]methyl]-1-(1-methylpyrazol-3-yl)methanamine
CID 122166525
1-[1-(2,2-difluoroethyl)pyrazol-3-yl]-N-[(1,3-dimethylpyrazol-4-yl)methyl]methanamine;hydrochloride
CID 126963870
N-[[1-(2,2-difluoroethyl)-5-methylpyrazol-4-yl]methyl]-1-(difluoromethyl)pyrazol-3-amine;hydrochloride
CID 126967623
1-(2,3-difluorophenyl)-N-[[1-(2-fluoroethyl)pyrazol-3-yl]methyl]methanamine
CID 122168274
N-[[1-(2,2-difluoroethyl)-5-methylpyrazol-4-yl]methyl]-1-(5-fluorothiophen-2-yl)methanamine
CID 122165826
N-[(1-ethyl-5-fluoropyrazol-4-yl)methyl]-1-[1-(2-methylpropyl)pyrazol-3-yl]methanamine
CID 122169186
N-[[1-(2-fluoroethyl)pyrazol-3-yl]methyl]-1-(4-fluorophenyl)methanamine
CID 122168541
N-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]-1-(1-propylpyrazol-3-yl)methanamine
CID 122167663
1-[1-(2,2-difluoroethyl)pyrazol-3-yl]-N-[(5-fluoro-1,3-dimethylpyrazol-4-yl)methyl]methanamine;hydrochloride
CID 126966474
N-[[1-(2-fluoroethyl)pyrazol-3-yl]methyl]propan-2-amine
CID 165470187

Frequently Asked Questions

What is the IUPAC name of N-[[1-(2,2-difluoroethyl)-5-methylpyrazol-4-yl]methyl]-1-[1-(2-fluoroethyl)pyrazol-3-yl]methanamine;hydrochloride?
The IUPAC name of N-[[1-(2,2-difluoroethyl)-5-methylpyrazol-4-yl]methyl]-1-[1-(2-fluoroethyl)pyrazol-3-yl]methanamine;hydrochloride (CID 126967207) is N-[[1-(2,2-difluoroethyl)-5-methylpyrazol-4-yl]methyl]-1-[1-(2-fluoroethyl)pyrazol-3-yl]methanamine;hydrochloride.
What is the SMILES notation for N-[[1-(2,2-difluoroethyl)-5-methylpyrazol-4-yl]methyl]-1-[1-(2-fluoroethyl)pyrazol-3-yl]methanamine;hydrochloride?
The canonical SMILES for N-[[1-(2,2-difluoroethyl)-5-methylpyrazol-4-yl]methyl]-1-[1-(2-fluoroethyl)pyrazol-3-yl]methanamine;hydrochloride is Cc1c(CNCc2ccn(CCF)n2)cnn1CC(F)F.Cl.
What is the InChIKey of N-[[1-(2,2-difluoroethyl)-5-methylpyrazol-4-yl]methyl]-1-[1-(2-fluoroethyl)pyrazol-3-yl]methanamine;hydrochloride?
The InChIKey is SRTNLEDCRUMOJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N5.ClH/c1-10-11(7-18-21(10)9-13(15)16)6-17-8-12-2-4-20(19-12)5-3-14;/h2,4,7,13,17H,3,5-6,8-9H2,1H3;1H.
What are the key properties of N-[[1-(2,2-difluoroethyl)-5-methylpyrazol-4-yl]methyl]-1-[1-(2-fluoroethyl)pyrazol-3-yl]methanamine;hydrochloride?
N-[[1-(2,2-difluoroethyl)-5-methylpyrazol-4-yl]methyl]-1-[1-(2-fluoroethyl)pyrazol-3-yl]methanamine;hydrochloride has a molecular weight of 337.78 g/mol, XLogP of 2.33, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2,2-difluoroethyl)-5-methylpyrazol-4-yl]methyl]-1-[1-(2-fluoroethyl)pyrazol-3-yl]methanamine;hydrochloride is sourced from PubChem (CID 126967207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).