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

C16H21BrClN3 — CID 114646362

IUPACN-[(4-bromo-1-propan-2-ylpyrazol-5-yl)-(4-chlorophenyl)methyl]propan-1-amine
SMILESCCCNC(c1ccc(Cl)cc1)c1c(Br)cnn1C(C)C
InChIInChI=1S/C16H21BrClN3/c1-4-9-19-15(12-5-7-13(18)8-6-12)16-14(17)10-20-21(16)11(2)3/h5-8,10-11,15,19H,4,9H2,1-3H3
InChIKeyHGVWXWZQPNSXSM-UHFFFAOYSA-N
MW370.72 g/mol
LogP4.97
Rot. Bonds6

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

N-[(4-bromo-1-propan-2-ylpyrazol-5-yl)-(4-chlorophenyl)methyl]propan-1-amine (PubChem CID 114646362) has the molecular formula C16H21BrClN3 and a molecular weight of 370.72 g/mol. Its IUPAC name is N-[(4-bromo-1-propan-2-ylpyrazol-5-yl)-(4-chlorophenyl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(4-bromo-1-propan-2-ylpyrazol-5-yl)-(4-chlorophenyl)methyl]propan-1-amine
PubChem CID114646362
Molecular FormulaC16H21BrClN3
Molecular Weight370.72 g/mol
Exact Mass369.06
IUPAC NameN-[(4-bromo-1-propan-2-ylpyrazol-5-yl)-(4-chlorophenyl)methyl]propan-1-amine
SMILESCCCNC(c1ccc(Cl)cc1)c1c(Br)cnn1C(C)C
InChIInChI=1S/C16H21BrClN3/c1-4-9-19-15(12-5-7-13(18)8-6-12)16-14(17)10-20-21(16)11(2)3/h5-8,10-11,15,19H,4,9H2,1-3H3
InChIKeyHGVWXWZQPNSXSM-UHFFFAOYSA-N
XLogP4.97
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.72
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4-bromo-1-propan-2-ylpyrazol-5-yl)-(4-methylphenyl)methyl]propan-1-amine
CID 114646986
N-[(4-bromo-1-propan-2-ylpyrazol-5-yl)-(6-methyl-3-pyridinyl)methyl]propan-1-amine
CID 105183873
N-[(4-bromo-1-propan-2-ylpyrazol-5-yl)-(3-fluoro-4-pyridinyl)methyl]propan-1-amine
CID 114659398
N-[(4-bromo-1-propan-2-ylpyrazol-5-yl)-(5-methylpyrimidin-2-yl)methyl]propan-1-amine
CID 114659833
N-[(3-bromo-4-methylphenyl)-(4-bromo-1-propan-2-ylpyrazol-5-yl)methyl]ethanamine
CID 105042122
N-[(4-bromo-1-propan-2-ylpyrazol-5-yl)-(1-methylimidazol-2-yl)methyl]propan-1-amine
CID 114659314
N-[(4-bromo-1-propan-2-ylpyrazol-5-yl)-(1H-imidazol-2-yl)methyl]propan-1-amine
CID 114658484
N-[(4-chlorophenyl)-(4-methoxy-1-propan-2-ylpyrazol-5-yl)methyl]ethanamine
CID 114646374
N-[(4-bromo-1-propan-2-ylpyrazol-5-yl)-(4-chloro-2-fluorophenyl)methyl]ethanamine
CID 114651120
N-[(4-bromo-1-ethylpyrazol-5-yl)-(4-methylphenyl)methyl]propan-1-amine
CID 114646982
[(4-bromo-1-propan-2-ylpyrazol-5-yl)-(3,4-dichlorophenyl)methyl]hydrazine
CID 105257041
N-[(4-bromo-1-methylpyrazol-5-yl)-(3-chloro-4-iodophenyl)methyl]propan-1-amine
CID 103216485

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-1-propan-2-ylpyrazol-5-yl)-(4-chlorophenyl)methyl]propan-1-amine?
The IUPAC name of N-[(4-bromo-1-propan-2-ylpyrazol-5-yl)-(4-chlorophenyl)methyl]propan-1-amine (CID 114646362) is N-[(4-bromo-1-propan-2-ylpyrazol-5-yl)-(4-chlorophenyl)methyl]propan-1-amine.
What is the SMILES notation for N-[(4-bromo-1-propan-2-ylpyrazol-5-yl)-(4-chlorophenyl)methyl]propan-1-amine?
The canonical SMILES for N-[(4-bromo-1-propan-2-ylpyrazol-5-yl)-(4-chlorophenyl)methyl]propan-1-amine is CCCNC(c1ccc(Cl)cc1)c1c(Br)cnn1C(C)C.
What is the InChIKey of N-[(4-bromo-1-propan-2-ylpyrazol-5-yl)-(4-chlorophenyl)methyl]propan-1-amine?
The InChIKey is HGVWXWZQPNSXSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrClN3/c1-4-9-19-15(12-5-7-13(18)8-6-12)16-14(17)10-20-21(16)11(2)3/h5-8,10-11,15,19H,4,9H2,1-3H3.
What are the key properties of N-[(4-bromo-1-propan-2-ylpyrazol-5-yl)-(4-chlorophenyl)methyl]propan-1-amine?
N-[(4-bromo-1-propan-2-ylpyrazol-5-yl)-(4-chlorophenyl)methyl]propan-1-amine has a molecular weight of 370.72 g/mol, XLogP of 4.97, 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)-(4-chlorophenyl)methyl]propan-1-amine is sourced from PubChem (CID 114646362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).