3-methyl-4-nitro-1-propan-2-yl-N-(2-thiophen-3-ylethyl)pyrazol-5-amine

C13H18N4O2S — CID 66026954

IUPAC3-methyl-4-nitro-1-propan-2-yl-N-(2-thiophen-3-ylethyl)pyrazol-5-amine
SMILESCc1nn(C(C)C)c(NCCc2ccsc2)c1[N+](=O)[O-]
InChIInChI=1S/C13H18N4O2S/c1-9(2)16-13(12(17(18)19)10(3)15-16)14-6-4-11-5-7-20-8-11/h5,7-9,14H,4,6H2,1-3H3
InChIKeyBTOATDBPQYPIQV-UHFFFAOYSA-N
MW294.38 g/mol
LogP3.40
Rot. Bonds6

About 3-methyl-4-nitro-1-propan-2-yl-N-(2-thiophen-3-ylethyl)pyrazol-5-amine

3-methyl-4-nitro-1-propan-2-yl-N-(2-thiophen-3-ylethyl)pyrazol-5-amine (PubChem CID 66026954) has the molecular formula C13H18N4O2S and a molecular weight of 294.38 g/mol. Its IUPAC name is 3-methyl-4-nitro-1-propan-2-yl-N-(2-thiophen-3-ylethyl)pyrazol-5-amine.

Molecular Properties

Compound Name3-methyl-4-nitro-1-propan-2-yl-N-(2-thiophen-3-ylethyl)pyrazol-5-amine
PubChem CID66026954
Molecular FormulaC13H18N4O2S
Molecular Weight294.38 g/mol
Exact Mass294.12
IUPAC Name3-methyl-4-nitro-1-propan-2-yl-N-(2-thiophen-3-ylethyl)pyrazol-5-amine
SMILESCc1nn(C(C)C)c(NCCc2ccsc2)c1[N+](=O)[O-]
InChIInChI=1S/C13H18N4O2S/c1-9(2)16-13(12(17(18)19)10(3)15-16)14-6-4-11-5-7-20-8-11/h5,7-9,14H,4,6H2,1-3H3
InChIKeyBTOATDBPQYPIQV-UHFFFAOYSA-N
XLogP3.40
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 53.40
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'-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)-N-propylethane-1,2-diamine
CID 66027367
N-(2,2-dimethylpropyl)-3-methyl-4-nitro-1-propan-2-ylpyrazol-5-amine
CID 66029461
N',N'-dimethyl-N-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)propane-1,3-diamine
CID 66028097
3-methyl-4-nitro-1-propan-2-yl-N-(2-pyrrolidin-1-ylethyl)pyrazol-5-amine
CID 66028892
2-chloro-6-methyl-5-nitro-N-(2-thiophen-3-ylethyl)pyrimidin-4-amine
CID 114043208
N-(2,2-dimethylbutyl)-3-methyl-4-nitro-1-propan-2-ylpyrazol-5-amine
CID 103462618
3-methyl-2-nitro-N-(2-thiophen-3-ylethyl)aniline
CID 102605049
N-(2-methoxypropyl)-3-methyl-4-nitro-1-propan-2-ylpyrazol-5-amine
CID 102698892
N-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)hydroxylamine
CID 130500598
3-methyl-4-nitro-1-propan-2-yl-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]pyrazol-5-amine
CID 79359954
methyl 2-[(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)amino]acetate
CID 66030027
1-methyl-4-nitro-3-propan-2-yl-N-(thiophen-3-ylmethyl)pyrazol-5-amine
CID 66018784

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-nitro-1-propan-2-yl-N-(2-thiophen-3-ylethyl)pyrazol-5-amine?
The IUPAC name of 3-methyl-4-nitro-1-propan-2-yl-N-(2-thiophen-3-ylethyl)pyrazol-5-amine (CID 66026954) is 3-methyl-4-nitro-1-propan-2-yl-N-(2-thiophen-3-ylethyl)pyrazol-5-amine.
What is the SMILES notation for 3-methyl-4-nitro-1-propan-2-yl-N-(2-thiophen-3-ylethyl)pyrazol-5-amine?
The canonical SMILES for 3-methyl-4-nitro-1-propan-2-yl-N-(2-thiophen-3-ylethyl)pyrazol-5-amine is Cc1nn(C(C)C)c(NCCc2ccsc2)c1[N+](=O)[O-].
What is the InChIKey of 3-methyl-4-nitro-1-propan-2-yl-N-(2-thiophen-3-ylethyl)pyrazol-5-amine?
The InChIKey is BTOATDBPQYPIQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O2S/c1-9(2)16-13(12(17(18)19)10(3)15-16)14-6-4-11-5-7-20-8-11/h5,7-9,14H,4,6H2,1-3H3.
What are the key properties of 3-methyl-4-nitro-1-propan-2-yl-N-(2-thiophen-3-ylethyl)pyrazol-5-amine?
3-methyl-4-nitro-1-propan-2-yl-N-(2-thiophen-3-ylethyl)pyrazol-5-amine has a molecular weight of 294.38 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-nitro-1-propan-2-yl-N-(2-thiophen-3-ylethyl)pyrazol-5-amine is sourced from PubChem (CID 66026954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).