3-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-nitro-1-propylpyrazol-5-amine

C12H17N5O2S — CID 66027788

IUPAC3-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-nitro-1-propylpyrazol-5-amine
SMILESCCCn1nc(C)c([N+](=O)[O-])c1NCc1nc(C)cs1
InChIInChI=1S/C12H17N5O2S/c1-4-5-16-12(11(17(18)19)9(3)15-16)13-6-10-14-8(2)7-20-10/h7,13H,4-6H2,1-3H3
InChIKeyQABYNFNGLXSHOV-UHFFFAOYSA-N
MW295.37 g/mol
LogP2.89
Rot. Bonds6

About 3-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-nitro-1-propylpyrazol-5-amine

3-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-nitro-1-propylpyrazol-5-amine (PubChem CID 66027788) has the molecular formula C12H17N5O2S and a molecular weight of 295.37 g/mol. Its IUPAC name is 3-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-nitro-1-propylpyrazol-5-amine.

Molecular Properties

Compound Name3-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-nitro-1-propylpyrazol-5-amine
PubChem CID66027788
Molecular FormulaC12H17N5O2S
Molecular Weight295.37 g/mol
Exact Mass295.11
IUPAC Name3-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-nitro-1-propylpyrazol-5-amine
SMILESCCCn1nc(C)c([N+](=O)[O-])c1NCc1nc(C)cs1
InChIInChI=1S/C12H17N5O2S/c1-4-5-16-12(11(17(18)19)9(3)15-16)13-6-10-14-8(2)7-20-10/h7,13H,4-6H2,1-3H3
InChIKeyQABYNFNGLXSHOV-UHFFFAOYSA-N
XLogP2.89
TPSA85.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.37
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-benzyl-3-methyl-4-nitro-1-propylpyrazol-5-amine
CID 66013296
3-methyl-N-[(6-methyl-3-pyridinyl)methyl]-4-nitro-1-propylpyrazol-5-amine
CID 66028960
3-methyl-N-(2-methylpropyl)-4-nitro-1-propylpyrazol-5-amine
CID 66013105
N-butyl-3-methyl-4-nitro-1-propylpyrazol-5-amine
CID 66013299
3-methyl-N-[(1-methylpyrazol-3-yl)methyl]-4-nitro-1-propylpyrazol-5-amine
CID 82874401
N-[(5-bromothiophen-2-yl)methyl]-3-methyl-4-nitro-1-propylpyrazol-5-amine
CID 66029720
N-methyl-N'-(3-methyl-4-nitro-1-propylpyrazol-5-yl)ethane-1,2-diamine
CID 66028978
3-methyl-4-nitro-1-propyl-N-(1H-pyrazol-5-ylmethyl)pyrazol-5-amine
CID 66027020
3-methyl-4-nitro-1-propyl-N-(pyridazin-3-ylmethyl)pyrazol-5-amine
CID 106896555
3-methyl-N-(3-methyl-2-propan-2-ylbutyl)-4-nitro-1-propylpyrazol-5-amine
CID 102914171
N-(2,3-dimethylbutyl)-3-methyl-4-nitro-1-propylpyrazol-5-amine
CID 66029159
1,3-dimethyl-4-nitro-N-(1,3-thiazol-2-ylmethyl)pyrazol-5-amine
CID 61283486

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-nitro-1-propylpyrazol-5-amine?
The IUPAC name of 3-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-nitro-1-propylpyrazol-5-amine (CID 66027788) is 3-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-nitro-1-propylpyrazol-5-amine.
What is the SMILES notation for 3-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-nitro-1-propylpyrazol-5-amine?
The canonical SMILES for 3-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-nitro-1-propylpyrazol-5-amine is CCCn1nc(C)c([N+](=O)[O-])c1NCc1nc(C)cs1.
What is the InChIKey of 3-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-nitro-1-propylpyrazol-5-amine?
The InChIKey is QABYNFNGLXSHOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O2S/c1-4-5-16-12(11(17(18)19)9(3)15-16)13-6-10-14-8(2)7-20-10/h7,13H,4-6H2,1-3H3.
What are the key properties of 3-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-nitro-1-propylpyrazol-5-amine?
3-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-nitro-1-propylpyrazol-5-amine has a molecular weight of 295.37 g/mol, XLogP of 2.89, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-nitro-1-propylpyrazol-5-amine is sourced from PubChem (CID 66027788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).