1-(4-tert-butyl-N-methylanilino)-3-(4-nitropyrazol-1-yl)propan-2-ol

C17H24N4O3 — CID 111487548

IUPAC1-(4-tert-butyl-N-methylanilino)-3-(4-nitropyrazol-1-yl)propan-2-ol
SMILESCN(CC(O)Cn1cc([N+](=O)[O-])cn1)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C17H24N4O3/c1-17(2,3)13-5-7-14(8-6-13)19(4)11-16(22)12-20-10-15(9-18-20)21(23)24/h5-10,16,22H,11-12H2,1-4H3
InChIKeyHWWWXRAHVKXGCD-UHFFFAOYSA-N
MW332.40 g/mol
LogP2.59
Rot. Bonds6

About 1-(4-tert-butyl-N-methylanilino)-3-(4-nitropyrazol-1-yl)propan-2-ol

1-(4-tert-butyl-N-methylanilino)-3-(4-nitropyrazol-1-yl)propan-2-ol (PubChem CID 111487548) has the molecular formula C17H24N4O3 and a molecular weight of 332.40 g/mol. Its IUPAC name is 1-(4-tert-butyl-N-methylanilino)-3-(4-nitropyrazol-1-yl)propan-2-ol.

Molecular Properties

Compound Name1-(4-tert-butyl-N-methylanilino)-3-(4-nitropyrazol-1-yl)propan-2-ol
PubChem CID111487548
Molecular FormulaC17H24N4O3
Molecular Weight332.40 g/mol
Exact Mass332.18
IUPAC Name1-(4-tert-butyl-N-methylanilino)-3-(4-nitropyrazol-1-yl)propan-2-ol
SMILESCN(CC(O)Cn1cc([N+](=O)[O-])cn1)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C17H24N4O3/c1-17(2,3)13-5-7-14(8-6-13)19(4)11-16(22)12-20-10-15(9-18-20)21(23)24/h5-10,16,22H,11-12H2,1-4H3
InChIKeyHWWWXRAHVKXGCD-UHFFFAOYSA-N
XLogP2.59
TPSA84.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 52.59
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

1-[ethyl-[2-hydroxy-3-(4-nitropyrazol-1-yl)propyl]amino]-2-methylpropan-2-ol
CID 111496493
(2S)-1-(4-nitropyrazol-1-yl)-3-[4-(trifluoromethyl)phenyl]propan-2-ol
CID 97243210
1-[1-(dimethylamino)propan-2-ylamino]-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 82938606
1-chloro-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 112560108
3-[[2-hydroxy-3-(4-nitropyrazol-1-yl)propyl]amino]-2,3-dimethylbutan-2-ol
CID 103911913
3-[[2-hydroxy-3-(4-nitropyrazol-1-yl)propyl]amino]-2,2-dimethylpropan-1-ol
CID 115359792
1-[1-(3-chlorophenyl)ethyl-methylamino]-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 111476648
1-(4-nitropyrazol-1-yl)-3-(propan-2-ylamino)propan-2-ol
CID 43166033
(2R)-1-[cyclohexyl(2-hydroxyethyl)amino]-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 97010459
1-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 111487593
1-[methyl-[(1-methylpiperidin-3-yl)methyl]amino]-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 111488240
1-(3-methylbutan-2-ylamino)-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 60899857

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butyl-N-methylanilino)-3-(4-nitropyrazol-1-yl)propan-2-ol?
The IUPAC name of 1-(4-tert-butyl-N-methylanilino)-3-(4-nitropyrazol-1-yl)propan-2-ol (CID 111487548) is 1-(4-tert-butyl-N-methylanilino)-3-(4-nitropyrazol-1-yl)propan-2-ol.
What is the SMILES notation for 1-(4-tert-butyl-N-methylanilino)-3-(4-nitropyrazol-1-yl)propan-2-ol?
The canonical SMILES for 1-(4-tert-butyl-N-methylanilino)-3-(4-nitropyrazol-1-yl)propan-2-ol is CN(CC(O)Cn1cc([N+](=O)[O-])cn1)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 1-(4-tert-butyl-N-methylanilino)-3-(4-nitropyrazol-1-yl)propan-2-ol?
The InChIKey is HWWWXRAHVKXGCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O3/c1-17(2,3)13-5-7-14(8-6-13)19(4)11-16(22)12-20-10-15(9-18-20)21(23)24/h5-10,16,22H,11-12H2,1-4H3.
What are the key properties of 1-(4-tert-butyl-N-methylanilino)-3-(4-nitropyrazol-1-yl)propan-2-ol?
1-(4-tert-butyl-N-methylanilino)-3-(4-nitropyrazol-1-yl)propan-2-ol has a molecular weight of 332.40 g/mol, XLogP of 2.59, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butyl-N-methylanilino)-3-(4-nitropyrazol-1-yl)propan-2-ol is sourced from PubChem (CID 111487548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).