N-[(4-bromo-1-propan-2-ylpyrazol-5-yl)-(1-methylcyclohexyl)methyl]propan-1-amine

C17H30BrN3 — CID 106830600

IUPACN-[(4-bromo-1-propan-2-ylpyrazol-5-yl)-(1-methylcyclohexyl)methyl]propan-1-amine
SMILESCCCNC(c1c(Br)cnn1C(C)C)C1(C)CCCCC1
InChIInChI=1S/C17H30BrN3/c1-5-11-19-16(17(4)9-7-6-8-10-17)15-14(18)12-20-21(15)13(2)3/h12-13,16,19H,5-11H2,1-4H3
InChIKeyJCYOHUYTVWRRFL-UHFFFAOYSA-N
MW356.35 g/mol
LogP5.24
Rot. Bonds6

About N-[(4-bromo-1-propan-2-ylpyrazol-5-yl)-(1-methylcyclohexyl)methyl]propan-1-amine

N-[(4-bromo-1-propan-2-ylpyrazol-5-yl)-(1-methylcyclohexyl)methyl]propan-1-amine (PubChem CID 106830600) has the molecular formula C17H30BrN3 and a molecular weight of 356.35 g/mol. Its IUPAC name is N-[(4-bromo-1-propan-2-ylpyrazol-5-yl)-(1-methylcyclohexyl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(4-bromo-1-propan-2-ylpyrazol-5-yl)-(1-methylcyclohexyl)methyl]propan-1-amine
PubChem CID106830600
Molecular FormulaC17H30BrN3
Molecular Weight356.35 g/mol
Exact Mass355.16
IUPAC NameN-[(4-bromo-1-propan-2-ylpyrazol-5-yl)-(1-methylcyclohexyl)methyl]propan-1-amine
SMILESCCCNC(c1c(Br)cnn1C(C)C)C1(C)CCCCC1
InChIInChI=1S/C17H30BrN3/c1-5-11-19-16(17(4)9-7-6-8-10-17)15-14(18)12-20-21(15)13(2)3/h12-13,16,19H,5-11H2,1-4H3
InChIKeyJCYOHUYTVWRRFL-UHFFFAOYSA-N
XLogP5.24
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.35
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4-methoxy-1-propan-2-ylpyrazol-5-yl)-(1-methylcyclopentyl)methyl]propan-1-amine
CID 105048293
N-[[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(1-methylcyclopropyl)methyl]propan-1-amine
CID 114658581
N-[(4-methoxy-1-propan-2-ylpyrazol-5-yl)-(1-methylcyclohexyl)methyl]ethanamine
CID 106830652
(4-bromo-1-propan-2-ylpyrazol-5-yl)-(1-methylcyclopentyl)methanamine
CID 105042004
1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-4-methyl-N-propylpentan-1-amine
CID 114648745
1-(4-bromo-1-propylpyrazol-5-yl)-N-methyl-1-(1-methylcyclohexyl)methanamine
CID 106830594
[(4-bromo-1-propan-2-ylpyrazol-5-yl)-(1-ethoxycyclohexyl)methyl]hydrazine
CID 105276226
N-[6-bicyclo[3.1.0]hexanyl-(4-bromo-1-propan-2-ylpyrazol-5-yl)methyl]propan-1-amine
CID 105042082
N-[(4-bromo-1-propan-2-ylpyrazol-5-yl)-(2-methylcyclopropyl)methyl]propan-1-amine
CID 114655928
N-[[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-(1-methylcyclopentyl)methyl]propan-1-amine
CID 105054630
1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-N-methyl-1-(1-methylcyclohexyl)methanamine
CID 106830598
N-[(1-ethyl-4-methoxypyrazol-5-yl)-(1-methylcyclopentyl)methyl]propan-1-amine
CID 105047944

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-1-propan-2-ylpyrazol-5-yl)-(1-methylcyclohexyl)methyl]propan-1-amine?
The IUPAC name of N-[(4-bromo-1-propan-2-ylpyrazol-5-yl)-(1-methylcyclohexyl)methyl]propan-1-amine (CID 106830600) is N-[(4-bromo-1-propan-2-ylpyrazol-5-yl)-(1-methylcyclohexyl)methyl]propan-1-amine.
What is the SMILES notation for N-[(4-bromo-1-propan-2-ylpyrazol-5-yl)-(1-methylcyclohexyl)methyl]propan-1-amine?
The canonical SMILES for N-[(4-bromo-1-propan-2-ylpyrazol-5-yl)-(1-methylcyclohexyl)methyl]propan-1-amine is CCCNC(c1c(Br)cnn1C(C)C)C1(C)CCCCC1.
What is the InChIKey of N-[(4-bromo-1-propan-2-ylpyrazol-5-yl)-(1-methylcyclohexyl)methyl]propan-1-amine?
The InChIKey is JCYOHUYTVWRRFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30BrN3/c1-5-11-19-16(17(4)9-7-6-8-10-17)15-14(18)12-20-21(15)13(2)3/h12-13,16,19H,5-11H2,1-4H3.
What are the key properties of N-[(4-bromo-1-propan-2-ylpyrazol-5-yl)-(1-methylcyclohexyl)methyl]propan-1-amine?
N-[(4-bromo-1-propan-2-ylpyrazol-5-yl)-(1-methylcyclohexyl)methyl]propan-1-amine has a molecular weight of 356.35 g/mol, XLogP of 5.24, 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-propan-2-ylpyrazol-5-yl)-(1-methylcyclohexyl)methyl]propan-1-amine is sourced from PubChem (CID 106830600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).