(2R)-1-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-3-(4-fluorophenoxy)propan-2-ol

C14H17FN4O4 — CID 94664973

IUPAC(2R)-1-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-3-(4-fluorophenoxy)propan-2-ol
SMILESCc1nn(C)c(NC[C@@H](O)COc2ccc(F)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C14H17FN4O4/c1-9-13(19(21)22)14(18(2)17-9)16-7-11(20)8-23-12-5-3-10(15)4-6-12/h3-6,11,16,20H,7-8H2,1-2H3/t11-/m1/s1
InChIKeyLFEJXMFHJWNLRO-LLVKDONJSA-N
MW324.31 g/mol
LogP1.63
Rot. Bonds7

About (2R)-1-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-3-(4-fluorophenoxy)propan-2-ol

(2R)-1-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-3-(4-fluorophenoxy)propan-2-ol (PubChem CID 94664973) has the molecular formula C14H17FN4O4 and a molecular weight of 324.31 g/mol. Its IUPAC name is (2R)-1-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-3-(4-fluorophenoxy)propan-2-ol.

Molecular Properties

Compound Name(2R)-1-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-3-(4-fluorophenoxy)propan-2-ol
PubChem CID94664973
Molecular FormulaC14H17FN4O4
Molecular Weight324.31 g/mol
Exact Mass324.12
IUPAC Name(2R)-1-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-3-(4-fluorophenoxy)propan-2-ol
SMILESCc1nn(C)c(NC[C@@H](O)COc2ccc(F)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C14H17FN4O4/c1-9-13(19(21)22)14(18(2)17-9)16-7-11(20)8-23-12-5-3-10(15)4-6-12/h3-6,11,16,20H,7-8H2,1-2H3/t11-/m1/s1
InChIKeyLFEJXMFHJWNLRO-LLVKDONJSA-N
XLogP1.63
TPSA102.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.31
LogP ≤ 51.63
H-Bond Donors ≤ 52
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-(2,5-Dimethylpyrazol-3-yl)-3-(2-hydroxy-3-phenoxypropyl)urea
CID 45821176
1-[[5-(Dimethylamino)-1,3-dimethylpyrazol-4-yl]methylamino]-3-(4-fluorophenoxy)propan-2-ol
CID 51105267
1-[[5-(Dimethylamino)-1,3-dimethylpyrazol-4-yl]methylamino]-3-phenoxypropan-2-ol
CID 53539177
1-[[5-(Dimethylamino)-1,3-dimethylpyrazol-4-yl]methylamino]-3-(3-fluorophenoxy)propan-2-ol
CID 53539347
1-[[5-(Dimethylamino)-1,3-dimethylpyrazol-4-yl]methylamino]-3-phenoxypropan-2-ol;hydrochloride
CID 53539176
4-(3,5-Difluorophenyl)-3-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-1-[(3-methoxyphenyl)methylamino]butan-2-ol
CID 21085902
(2R,3S)-4-(3,5-difluorophenyl)-3-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-1-[(3-methoxyphenyl)methylamino]butan-2-ol
CID 58802795
1-(2,5-Dimethylpyrazol-3-yl)-3-[3-(3-fluorophenoxy)-2-hydroxypropyl]urea
CID 45831779
N-[2-(2-fluorophenoxy)ethyl]-N,1,3-trimethyl-4-nitropyrazol-5-amine
CID 47037667
1-[(1,3-Dimethyl-4-nitropyrazol-5-yl)amino]-3-(4-fluorophenoxy)propan-2-ol
CID 47072411
1-[(1,3-Dimethyl-4-nitropyrazol-5-yl)amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol
CID 47072908
1-[(1,3-Dimethyl-4-nitropyrazol-5-yl)amino]-3-[3-(trifluoromethyl)phenoxy]propan-2-ol
CID 47982820

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-3-(4-fluorophenoxy)propan-2-ol?
The IUPAC name of (2R)-1-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-3-(4-fluorophenoxy)propan-2-ol (CID 94664973) is (2R)-1-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-3-(4-fluorophenoxy)propan-2-ol.
What is the SMILES notation for (2R)-1-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-3-(4-fluorophenoxy)propan-2-ol?
The canonical SMILES for (2R)-1-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-3-(4-fluorophenoxy)propan-2-ol is Cc1nn(C)c(NC[C@@H](O)COc2ccc(F)cc2)c1[N+](=O)[O-].
What is the InChIKey of (2R)-1-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-3-(4-fluorophenoxy)propan-2-ol?
The InChIKey is LFEJXMFHJWNLRO-LLVKDONJSA-N. The full InChI is InChI=1S/C14H17FN4O4/c1-9-13(19(21)22)14(18(2)17-9)16-7-11(20)8-23-12-5-3-10(15)4-6-12/h3-6,11,16,20H,7-8H2,1-2H3/t11-/m1/s1.
What are the key properties of (2R)-1-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-3-(4-fluorophenoxy)propan-2-ol?
(2R)-1-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-3-(4-fluorophenoxy)propan-2-ol has a molecular weight of 324.31 g/mol, XLogP of 1.63, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-3-(4-fluorophenoxy)propan-2-ol is sourced from PubChem (CID 94664973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).