N-[(4-bromo-1-ethylpyrazol-5-yl)-(4,4-difluorocyclohexyl)methyl]propan-1-amine

C15H24BrF2N3 — CID 105182961

IUPACN-[(4-bromo-1-ethylpyrazol-5-yl)-(4,4-difluorocyclohexyl)methyl]propan-1-amine
SMILESCCCNC(c1c(Br)cnn1CC)C1CCC(F)(F)CC1
InChIInChI=1S/C15H24BrF2N3/c1-3-9-19-13(11-5-7-15(17,18)8-6-11)14-12(16)10-20-21(14)4-2/h10-11,13,19H,3-9H2,1-2H3
InChIKeyWHDNKCUUEIJCIT-UHFFFAOYSA-N
MW364.28 g/mol
LogP4.53
Rot. Bonds6

About N-[(4-bromo-1-ethylpyrazol-5-yl)-(4,4-difluorocyclohexyl)methyl]propan-1-amine

N-[(4-bromo-1-ethylpyrazol-5-yl)-(4,4-difluorocyclohexyl)methyl]propan-1-amine (PubChem CID 105182961) has the molecular formula C15H24BrF2N3 and a molecular weight of 364.28 g/mol. Its IUPAC name is N-[(4-bromo-1-ethylpyrazol-5-yl)-(4,4-difluorocyclohexyl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(4-bromo-1-ethylpyrazol-5-yl)-(4,4-difluorocyclohexyl)methyl]propan-1-amine
PubChem CID105182961
Molecular FormulaC15H24BrF2N3
Molecular Weight364.28 g/mol
Exact Mass363.11
IUPAC NameN-[(4-bromo-1-ethylpyrazol-5-yl)-(4,4-difluorocyclohexyl)methyl]propan-1-amine
SMILESCCCNC(c1c(Br)cnn1CC)C1CCC(F)(F)CC1
InChIInChI=1S/C15H24BrF2N3/c1-3-9-19-13(11-5-7-15(17,18)8-6-11)14-12(16)10-20-21(14)4-2/h10-11,13,19H,3-9H2,1-2H3
InChIKeyWHDNKCUUEIJCIT-UHFFFAOYSA-N
XLogP4.53
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.28
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-1-ethylpyrazol-5-yl)-(4,4-difluorocyclohexyl)methyl]propan-1-amine?
The IUPAC name of N-[(4-bromo-1-ethylpyrazol-5-yl)-(4,4-difluorocyclohexyl)methyl]propan-1-amine (CID 105182961) is N-[(4-bromo-1-ethylpyrazol-5-yl)-(4,4-difluorocyclohexyl)methyl]propan-1-amine.
What is the SMILES notation for N-[(4-bromo-1-ethylpyrazol-5-yl)-(4,4-difluorocyclohexyl)methyl]propan-1-amine?
The canonical SMILES for N-[(4-bromo-1-ethylpyrazol-5-yl)-(4,4-difluorocyclohexyl)methyl]propan-1-amine is CCCNC(c1c(Br)cnn1CC)C1CCC(F)(F)CC1.
What is the InChIKey of N-[(4-bromo-1-ethylpyrazol-5-yl)-(4,4-difluorocyclohexyl)methyl]propan-1-amine?
The InChIKey is WHDNKCUUEIJCIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24BrF2N3/c1-3-9-19-13(11-5-7-15(17,18)8-6-11)14-12(16)10-20-21(14)4-2/h10-11,13,19H,3-9H2,1-2H3.
What are the key properties of N-[(4-bromo-1-ethylpyrazol-5-yl)-(4,4-difluorocyclohexyl)methyl]propan-1-amine?
N-[(4-bromo-1-ethylpyrazol-5-yl)-(4,4-difluorocyclohexyl)methyl]propan-1-amine has a molecular weight of 364.28 g/mol, XLogP of 4.53, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-1-ethylpyrazol-5-yl)-(4,4-difluorocyclohexyl)methyl]propan-1-amine is sourced from PubChem (CID 105182961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).