5-N-[1-(3-bromophenyl)ethyl]-3-methyl-1-propan-2-ylpyrazole-4,5-diamine

C15H21BrN4 — CID 66027953

IUPAC5-N-[1-(3-bromophenyl)ethyl]-3-methyl-1-propan-2-ylpyrazole-4,5-diamine
SMILESCc1nn(C(C)C)c(NC(C)c2cccc(Br)c2)c1N
InChIInChI=1S/C15H21BrN4/c1-9(2)20-15(14(17)11(4)19-20)18-10(3)12-6-5-7-13(16)8-12/h5-10,18H,17H2,1-4H3
InChIKeyLPSCVBUMNZXCBR-UHFFFAOYSA-N
MW337.27 g/mol
LogP4.29
Rot. Bonds4

About 5-N-[1-(3-bromophenyl)ethyl]-3-methyl-1-propan-2-ylpyrazole-4,5-diamine

5-N-[1-(3-bromophenyl)ethyl]-3-methyl-1-propan-2-ylpyrazole-4,5-diamine (PubChem CID 66027953) has the molecular formula C15H21BrN4 and a molecular weight of 337.27 g/mol. Its IUPAC name is 5-N-[1-(3-bromophenyl)ethyl]-3-methyl-1-propan-2-ylpyrazole-4,5-diamine.

Molecular Properties

Compound Name5-N-[1-(3-bromophenyl)ethyl]-3-methyl-1-propan-2-ylpyrazole-4,5-diamine
PubChem CID66027953
Molecular FormulaC15H21BrN4
Molecular Weight337.27 g/mol
Exact Mass336.09
IUPAC Name5-N-[1-(3-bromophenyl)ethyl]-3-methyl-1-propan-2-ylpyrazole-4,5-diamine
SMILESCc1nn(C(C)C)c(NC(C)c2cccc(Br)c2)c1N
InChIInChI=1S/C15H21BrN4/c1-9(2)20-15(14(17)11(4)19-20)18-10(3)12-6-5-7-13(16)8-12/h5-10,18H,17H2,1-4H3
InChIKeyLPSCVBUMNZXCBR-UHFFFAOYSA-N
XLogP4.29
TPSA55.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.27
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-[1-(3-bromophenyl)ethylamino]-1,3-dimethylpyrazole-4-carbonitrile
CID 63756467
4-N-[1-(3-bromophenyl)ethyl]pyrimidine-4,5-diamine
CID 79917140
2-N-[1-(3-bromophenyl)ethyl]-3-methylpyridine-2,5-diamine
CID 62475884
N-[1-(3-bromophenyl)propyl]-3,5-dimethyl-1-propan-2-ylpyrazol-4-amine
CID 60932836
1-[(4-amino-3-methyl-1-propan-2-ylpyrazol-5-yl)amino]ethanol
CID 70039786
2-[(4-amino-3-methyl-1-propan-2-ylpyrazol-5-yl)amino]-4-bromobenzonitrile
CID 107797167
5-N-(3,5-dimethylphenyl)-3-methyl-1-propan-2-ylpyrazole-4,5-diamine
CID 66026960
4-N-[1-(3-bromophenyl)ethyl]-2,5-dimethylpyrimidine-4,6-diamine
CID 80807914
N-[1-(3-bromophenyl)ethyl]-3,4-dihydro-2H-pyrrol-5-amine
CID 79508130
3-[(4-amino-3-methyl-1-propan-2-ylpyrazol-5-yl)amino]benzonitrile
CID 66029081
4-N-[1-(3-bromophenyl)ethyl]-5-methyl-2-propan-2-ylpyrimidine-4,6-diamine
CID 80986912
2-N-[1-(3-bromophenyl)ethyl]pyrazine-2,6-diamine
CID 78988750

Frequently Asked Questions

What is the IUPAC name of 5-N-[1-(3-bromophenyl)ethyl]-3-methyl-1-propan-2-ylpyrazole-4,5-diamine?
The IUPAC name of 5-N-[1-(3-bromophenyl)ethyl]-3-methyl-1-propan-2-ylpyrazole-4,5-diamine (CID 66027953) is 5-N-[1-(3-bromophenyl)ethyl]-3-methyl-1-propan-2-ylpyrazole-4,5-diamine.
What is the SMILES notation for 5-N-[1-(3-bromophenyl)ethyl]-3-methyl-1-propan-2-ylpyrazole-4,5-diamine?
The canonical SMILES for 5-N-[1-(3-bromophenyl)ethyl]-3-methyl-1-propan-2-ylpyrazole-4,5-diamine is Cc1nn(C(C)C)c(NC(C)c2cccc(Br)c2)c1N.
What is the InChIKey of 5-N-[1-(3-bromophenyl)ethyl]-3-methyl-1-propan-2-ylpyrazole-4,5-diamine?
The InChIKey is LPSCVBUMNZXCBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN4/c1-9(2)20-15(14(17)11(4)19-20)18-10(3)12-6-5-7-13(16)8-12/h5-10,18H,17H2,1-4H3.
What are the key properties of 5-N-[1-(3-bromophenyl)ethyl]-3-methyl-1-propan-2-ylpyrazole-4,5-diamine?
5-N-[1-(3-bromophenyl)ethyl]-3-methyl-1-propan-2-ylpyrazole-4,5-diamine has a molecular weight of 337.27 g/mol, XLogP of 4.29, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-[1-(3-bromophenyl)ethyl]-3-methyl-1-propan-2-ylpyrazole-4,5-diamine is sourced from PubChem (CID 66027953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).