1-(4-nitropyrazol-1-yl)-3-(3,4,5-trimethylpyrazol-1-yl)propan-2-ol

C12H17N5O3 — CID 91662465

IUPAC1-(4-nitropyrazol-1-yl)-3-(3,4,5-trimethylpyrazol-1-yl)propan-2-ol
SMILESCc1nn(CC(O)Cn2cc([N+](=O)[O-])cn2)c(C)c1C
InChIInChI=1S/C12H17N5O3/c1-8-9(2)14-16(10(8)3)7-12(18)6-15-5-11(4-13-15)17(19)20/h4-5,12,18H,6-7H2,1-3H3
InChIKeyNOJCJMOISDTPGK-UHFFFAOYSA-N
MW279.30 g/mol
LogP0.97
Rot. Bonds5

About 1-(4-nitropyrazol-1-yl)-3-(3,4,5-trimethylpyrazol-1-yl)propan-2-ol

1-(4-nitropyrazol-1-yl)-3-(3,4,5-trimethylpyrazol-1-yl)propan-2-ol (PubChem CID 91662465) has the molecular formula C12H17N5O3 and a molecular weight of 279.30 g/mol. Its IUPAC name is 1-(4-nitropyrazol-1-yl)-3-(3,4,5-trimethylpyrazol-1-yl)propan-2-ol.

Molecular Properties

Compound Name1-(4-nitropyrazol-1-yl)-3-(3,4,5-trimethylpyrazol-1-yl)propan-2-ol
PubChem CID91662465
Molecular FormulaC12H17N5O3
Molecular Weight279.30 g/mol
Exact Mass279.13
IUPAC Name1-(4-nitropyrazol-1-yl)-3-(3,4,5-trimethylpyrazol-1-yl)propan-2-ol
SMILESCc1nn(CC(O)Cn2cc([N+](=O)[O-])cn2)c(C)c1C
InChIInChI=1S/C12H17N5O3/c1-8-9(2)14-16(10(8)3)7-12(18)6-15-5-11(4-13-15)17(19)20/h4-5,12,18H,6-7H2,1-3H3
InChIKeyNOJCJMOISDTPGK-UHFFFAOYSA-N
XLogP0.97
TPSA99.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 50.97
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

1-chloro-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 112560108
1-[(1,3-dimethylpyrazol-4-yl)amino]-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 102805416
1-(4-nitropyrazol-1-yl)-3-(propan-2-ylamino)propan-2-ol
CID 43166033
1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 111488278
1-(3-methylbutan-2-ylamino)-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 60899857
1-(4-nitropyrazol-1-yl)-3-[(2,2,3,3-tetramethylcyclopropyl)amino]propan-2-ol
CID 79358249
1-[(3-methyl-2-propan-2-ylbutyl)amino]-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 102905334
1-butoxy-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 107264004
3-[[2-hydroxy-3-(4-nitropyrazol-1-yl)propyl]amino]-2,3-dimethylbutan-2-ol
CID 103911913
1-[ethyl-[2-hydroxy-3-(4-nitropyrazol-1-yl)propyl]amino]-2-methylpropan-2-ol
CID 111496493
1-(2-aminoethylamino)-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 62141291
1-[2-[ethyl(methyl)amino]ethylamino]-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 62636618

Frequently Asked Questions

What is the IUPAC name of 1-(4-nitropyrazol-1-yl)-3-(3,4,5-trimethylpyrazol-1-yl)propan-2-ol?
The IUPAC name of 1-(4-nitropyrazol-1-yl)-3-(3,4,5-trimethylpyrazol-1-yl)propan-2-ol (CID 91662465) is 1-(4-nitropyrazol-1-yl)-3-(3,4,5-trimethylpyrazol-1-yl)propan-2-ol.
What is the SMILES notation for 1-(4-nitropyrazol-1-yl)-3-(3,4,5-trimethylpyrazol-1-yl)propan-2-ol?
The canonical SMILES for 1-(4-nitropyrazol-1-yl)-3-(3,4,5-trimethylpyrazol-1-yl)propan-2-ol is Cc1nn(CC(O)Cn2cc([N+](=O)[O-])cn2)c(C)c1C.
What is the InChIKey of 1-(4-nitropyrazol-1-yl)-3-(3,4,5-trimethylpyrazol-1-yl)propan-2-ol?
The InChIKey is NOJCJMOISDTPGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O3/c1-8-9(2)14-16(10(8)3)7-12(18)6-15-5-11(4-13-15)17(19)20/h4-5,12,18H,6-7H2,1-3H3.
What are the key properties of 1-(4-nitropyrazol-1-yl)-3-(3,4,5-trimethylpyrazol-1-yl)propan-2-ol?
1-(4-nitropyrazol-1-yl)-3-(3,4,5-trimethylpyrazol-1-yl)propan-2-ol has a molecular weight of 279.30 g/mol, XLogP of 0.97, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitropyrazol-1-yl)-3-(3,4,5-trimethylpyrazol-1-yl)propan-2-ol is sourced from PubChem (CID 91662465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).