N-[(4-bromothiophen-2-yl)methyl]-1-methyl-4-nitro-3-propan-2-ylpyrazol-5-amine

C12H15BrN4O2S — CID 66017042

IUPACN-[(4-bromothiophen-2-yl)methyl]-1-methyl-4-nitro-3-propan-2-ylpyrazol-5-amine
SMILESCC(C)c1nn(C)c(NCc2cc(Br)cs2)c1[N+](=O)[O-]
InChIInChI=1S/C12H15BrN4O2S/c1-7(2)10-11(17(18)19)12(16(3)15-10)14-5-9-4-8(13)6-20-9/h4,6-7,14H,5H2,1-3H3
InChIKeyQWEWEJQFCBPAIB-UHFFFAOYSA-N
MW359.25 g/mol
LogP3.89
Rot. Bonds5

About N-[(4-bromothiophen-2-yl)methyl]-1-methyl-4-nitro-3-propan-2-ylpyrazol-5-amine

N-[(4-bromothiophen-2-yl)methyl]-1-methyl-4-nitro-3-propan-2-ylpyrazol-5-amine (PubChem CID 66017042) has the molecular formula C12H15BrN4O2S and a molecular weight of 359.25 g/mol. Its IUPAC name is N-[(4-bromothiophen-2-yl)methyl]-1-methyl-4-nitro-3-propan-2-ylpyrazol-5-amine.

Molecular Properties

Compound NameN-[(4-bromothiophen-2-yl)methyl]-1-methyl-4-nitro-3-propan-2-ylpyrazol-5-amine
PubChem CID66017042
Molecular FormulaC12H15BrN4O2S
Molecular Weight359.25 g/mol
Exact Mass358.01
IUPAC NameN-[(4-bromothiophen-2-yl)methyl]-1-methyl-4-nitro-3-propan-2-ylpyrazol-5-amine
SMILESCC(C)c1nn(C)c(NCc2cc(Br)cs2)c1[N+](=O)[O-]
InChIInChI=1S/C12H15BrN4O2S/c1-7(2)10-11(17(18)19)12(16(3)15-10)14-5-9-4-8(13)6-20-9/h4,6-7,14H,5H2,1-3H3
InChIKeyQWEWEJQFCBPAIB-UHFFFAOYSA-N
XLogP3.89
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.25
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(4-bromothiophen-2-yl)methyl]-1-methyl-4-nitro-3-propylpyrazol-5-amine
CID 66019627
1-methyl-4-nitro-3-propan-2-yl-N-(thiophen-3-ylmethyl)pyrazol-5-amine
CID 66018784
1-methyl-N-[2-(2-methylpyrazol-3-yl)ethyl]-4-nitro-3-propan-2-ylpyrazol-5-amine
CID 103007603
1-methyl-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-4-nitro-3-propan-2-ylpyrazol-5-amine
CID 106373800
1-methyl-N-[(1-methylimidazol-2-yl)methyl]-4-nitro-3-propan-2-ylpyrazol-5-amine
CID 66019173
3-[(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)amino]propanamide
CID 66018957
1-methyl-4-nitro-3-propan-2-yl-N-[2-(trifluoromethylsulfanyl)ethyl]pyrazol-5-amine
CID 106431021
N-butan-2-yl-1-methyl-4-nitro-3-propan-2-ylpyrazol-5-amine
CID 66019141
1-methyl-N-[(1-methylcyclopentyl)methyl]-4-nitro-3-propan-2-ylpyrazol-5-amine
CID 66017426
N-[(4-bromothiophen-2-yl)methyl]-5-methyl-4-nitropyridin-2-amine
CID 83268193
N-[(4-bromothiophen-2-yl)methyl]-5-methyl-3-nitropyridin-2-amine
CID 66279394
1-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-4-nitro-3-propan-2-ylpyrazol-5-amine
CID 80685370

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-1-methyl-4-nitro-3-propan-2-ylpyrazol-5-amine?
The IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-1-methyl-4-nitro-3-propan-2-ylpyrazol-5-amine (CID 66017042) is N-[(4-bromothiophen-2-yl)methyl]-1-methyl-4-nitro-3-propan-2-ylpyrazol-5-amine.
What is the SMILES notation for N-[(4-bromothiophen-2-yl)methyl]-1-methyl-4-nitro-3-propan-2-ylpyrazol-5-amine?
The canonical SMILES for N-[(4-bromothiophen-2-yl)methyl]-1-methyl-4-nitro-3-propan-2-ylpyrazol-5-amine is CC(C)c1nn(C)c(NCc2cc(Br)cs2)c1[N+](=O)[O-].
What is the InChIKey of N-[(4-bromothiophen-2-yl)methyl]-1-methyl-4-nitro-3-propan-2-ylpyrazol-5-amine?
The InChIKey is QWEWEJQFCBPAIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN4O2S/c1-7(2)10-11(17(18)19)12(16(3)15-10)14-5-9-4-8(13)6-20-9/h4,6-7,14H,5H2,1-3H3.
What are the key properties of N-[(4-bromothiophen-2-yl)methyl]-1-methyl-4-nitro-3-propan-2-ylpyrazol-5-amine?
N-[(4-bromothiophen-2-yl)methyl]-1-methyl-4-nitro-3-propan-2-ylpyrazol-5-amine has a molecular weight of 359.25 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromothiophen-2-yl)methyl]-1-methyl-4-nitro-3-propan-2-ylpyrazol-5-amine is sourced from PubChem (CID 66017042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).