1-(4-bromo-1-ethylpyrazol-5-yl)-1-(4,4-difluorocyclohexyl)-N-methylmethanamine

C13H20BrF2N3 — CID 105183011

IUPAC1-(4-bromo-1-ethylpyrazol-5-yl)-1-(4,4-difluorocyclohexyl)-N-methylmethanamine
SMILESCCn1ncc(Br)c1C(NC)C1CCC(F)(F)CC1
InChIInChI=1S/C13H20BrF2N3/c1-3-19-12(10(14)8-18-19)11(17-2)9-4-6-13(15,16)7-5-9/h8-9,11,17H,3-7H2,1-2H3
InChIKeyVUDNCTIWTQQOJV-UHFFFAOYSA-N
MW336.22 g/mol
LogP3.75
Rot. Bonds4

About 1-(4-bromo-1-ethylpyrazol-5-yl)-1-(4,4-difluorocyclohexyl)-N-methylmethanamine

1-(4-bromo-1-ethylpyrazol-5-yl)-1-(4,4-difluorocyclohexyl)-N-methylmethanamine (PubChem CID 105183011) has the molecular formula C13H20BrF2N3 and a molecular weight of 336.22 g/mol. Its IUPAC name is 1-(4-bromo-1-ethylpyrazol-5-yl)-1-(4,4-difluorocyclohexyl)-N-methylmethanamine.

Molecular Properties

Compound Name1-(4-bromo-1-ethylpyrazol-5-yl)-1-(4,4-difluorocyclohexyl)-N-methylmethanamine
PubChem CID105183011
Molecular FormulaC13H20BrF2N3
Molecular Weight336.22 g/mol
Exact Mass335.08
IUPAC Name1-(4-bromo-1-ethylpyrazol-5-yl)-1-(4,4-difluorocyclohexyl)-N-methylmethanamine
SMILESCCn1ncc(Br)c1C(NC)C1CCC(F)(F)CC1
InChIInChI=1S/C13H20BrF2N3/c1-3-19-12(10(14)8-18-19)11(17-2)9-4-6-13(15,16)7-5-9/h8-9,11,17H,3-7H2,1-2H3
InChIKeyVUDNCTIWTQQOJV-UHFFFAOYSA-N
XLogP3.75
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.22
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-bromo-1-ethylpyrazol-5-yl)-1-cyclopentyl-N-methylmethanamine
CID 114648216
N-[(4-bromo-1-ethylpyrazol-5-yl)-(4-propan-2-ylcyclohexyl)methyl]ethanamine
CID 114655546
[(4-bromo-1-ethylpyrazol-5-yl)-cyclopentylmethyl]hydrazine
CID 105204420
1-(4-bromo-1-propylpyrazol-5-yl)-N-methyl-1-(3-methylcyclopentyl)methanamine
CID 114655664
1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-1-cyclopentyl-N-methylmethanamine
CID 114648229
1-(4-bromo-1-ethylpyrazol-5-yl)-1-(1-methoxycyclobutyl)-N-methylmethanamine
CID 114660920
[(4-bromo-1-ethylpyrazol-5-yl)-(2,2,3,3-tetramethylcyclopropyl)methyl]hydrazine
CID 105336237
N-[(4-bromo-1-ethylpyrazol-5-yl)-(2,2,3,3-tetramethylcyclopropyl)methyl]ethanamine
CID 105040348
1-(4,4-difluorocyclohexyl)-1-(4-methoxy-1-methylpyrazol-5-yl)-N-methylmethanamine
CID 105186369
N-[(4-bromo-1-ethylpyrazol-5-yl)-(3-methylcyclopentyl)methyl]propan-1-amine
CID 114655683
N-[(4-bromo-1-ethylpyrazol-5-yl)-(oxolan-3-yl)methyl]ethanamine
CID 114654743
N-[(4-bromo-1-ethylpyrazol-5-yl)-(2,2-dimethylcyclohexyl)methyl]propan-1-amine
CID 107190949

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-1-ethylpyrazol-5-yl)-1-(4,4-difluorocyclohexyl)-N-methylmethanamine?
The IUPAC name of 1-(4-bromo-1-ethylpyrazol-5-yl)-1-(4,4-difluorocyclohexyl)-N-methylmethanamine (CID 105183011) is 1-(4-bromo-1-ethylpyrazol-5-yl)-1-(4,4-difluorocyclohexyl)-N-methylmethanamine.
What is the SMILES notation for 1-(4-bromo-1-ethylpyrazol-5-yl)-1-(4,4-difluorocyclohexyl)-N-methylmethanamine?
The canonical SMILES for 1-(4-bromo-1-ethylpyrazol-5-yl)-1-(4,4-difluorocyclohexyl)-N-methylmethanamine is CCn1ncc(Br)c1C(NC)C1CCC(F)(F)CC1.
What is the InChIKey of 1-(4-bromo-1-ethylpyrazol-5-yl)-1-(4,4-difluorocyclohexyl)-N-methylmethanamine?
The InChIKey is VUDNCTIWTQQOJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrF2N3/c1-3-19-12(10(14)8-18-19)11(17-2)9-4-6-13(15,16)7-5-9/h8-9,11,17H,3-7H2,1-2H3.
What are the key properties of 1-(4-bromo-1-ethylpyrazol-5-yl)-1-(4,4-difluorocyclohexyl)-N-methylmethanamine?
1-(4-bromo-1-ethylpyrazol-5-yl)-1-(4,4-difluorocyclohexyl)-N-methylmethanamine has a molecular weight of 336.22 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-1-ethylpyrazol-5-yl)-1-(4,4-difluorocyclohexyl)-N-methylmethanamine is sourced from PubChem (CID 105183011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).