N-[1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2,2-difluoroethyl]propan-1-amine

C12H21BrF2N4 — CID 103517124

IUPACN-[1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2,2-difluoroethyl]propan-1-amine
SMILESCCCNC(c1c(Br)cnn1CCN(C)C)C(F)F
InChIInChI=1S/C12H21BrF2N4/c1-4-5-16-10(12(14)15)11-9(13)8-17-19(11)7-6-18(2)3/h8,10,12,16H,4-7H2,1-3H3
InChIKeyPVPZPGLATCFCHV-UHFFFAOYSA-N
MW339.23 g/mol
LogP2.51
Rot. Bonds8

About N-[1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2,2-difluoroethyl]propan-1-amine

N-[1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2,2-difluoroethyl]propan-1-amine (PubChem CID 103517124) has the molecular formula C12H21BrF2N4 and a molecular weight of 339.23 g/mol. Its IUPAC name is N-[1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2,2-difluoroethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2,2-difluoroethyl]propan-1-amine
PubChem CID103517124
Molecular FormulaC12H21BrF2N4
Molecular Weight339.23 g/mol
Exact Mass338.09
IUPAC NameN-[1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2,2-difluoroethyl]propan-1-amine
SMILESCCCNC(c1c(Br)cnn1CCN(C)C)C(F)F
InChIInChI=1S/C12H21BrF2N4/c1-4-5-16-10(12(14)15)11-9(13)8-17-19(11)7-6-18(2)3/h8,10,12,16H,4-7H2,1-3H3
InChIKeyPVPZPGLATCFCHV-UHFFFAOYSA-N
XLogP2.51
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.23
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(4-bromo-1-ethylpyrazol-5-yl)-2,2-difluoroethyl]propan-1-amine
CID 103517116
1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-N-propylbut-3-en-1-amine
CID 114660854
1-[1-[2-(dimethylamino)ethyl]-4-methoxypyrazol-5-yl]-N-ethyl-2,2-difluoroethanamine
CID 103517114
1-(4-bromo-1-propylpyrazol-5-yl)-2,3-dimethyl-N-propylbutan-1-amine
CID 105041187
1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-N,2-dimethylpropan-1-amine
CID 114647581
1-[1-[2-(dimethylamino)ethyl]-4-methoxypyrazol-5-yl]-2-methyl-N-propylbutan-1-amine
CID 114651746
1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2,2-dimethoxy-N-methylethanamine
CID 114657541
N-[1-(4-bromo-1-propylpyrazol-5-yl)ethyl]propan-1-amine
CID 114647831
1-(4-bromo-1-propylpyrazol-5-yl)-2-methoxy-N-propylbutan-1-amine
CID 114661012
1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-ethyl-N-methylhexan-1-amine
CID 105041007
1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]butan-1-ol
CID 114635495
N-[1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2,2-dimethoxyethyl]propan-1-amine
CID 114657566

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2,2-difluoroethyl]propan-1-amine?
The IUPAC name of N-[1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2,2-difluoroethyl]propan-1-amine (CID 103517124) is N-[1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2,2-difluoroethyl]propan-1-amine.
What is the SMILES notation for N-[1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2,2-difluoroethyl]propan-1-amine?
The canonical SMILES for N-[1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2,2-difluoroethyl]propan-1-amine is CCCNC(c1c(Br)cnn1CCN(C)C)C(F)F.
What is the InChIKey of N-[1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2,2-difluoroethyl]propan-1-amine?
The InChIKey is PVPZPGLATCFCHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21BrF2N4/c1-4-5-16-10(12(14)15)11-9(13)8-17-19(11)7-6-18(2)3/h8,10,12,16H,4-7H2,1-3H3.
What are the key properties of N-[1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2,2-difluoroethyl]propan-1-amine?
N-[1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2,2-difluoroethyl]propan-1-amine has a molecular weight of 339.23 g/mol, XLogP of 2.51, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2,2-difluoroethyl]propan-1-amine is sourced from PubChem (CID 103517124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).