(2R)-1-[4-(4-fluoro-2-nitroanilino)pyrazol-1-yl]-3-[methoxy(methyl)amino]propan-2-ol

C14H18FN5O4 — CID 95632425

IUPAC(2R)-1-[4-(4-fluoro-2-nitroanilino)pyrazol-1-yl]-3-[methoxy(methyl)amino]propan-2-ol
SMILESCON(C)C[C@H](O)Cn1cc(Nc2ccc(F)cc2[N+](=O)[O-])cn1
InChIInChI=1S/C14H18FN5O4/c1-18(24-2)8-12(21)9-19-7-11(6-16-19)17-13-4-3-10(15)5-14(13)20(22)23/h3-7,12,17,21H,8-9H2,1-2H3/t12-/m0/s1
InChIKeyJSWIRGRRMDEIFD-LBPRGKRZSA-N
MW339.33 g/mol
LogP1.53
Rot. Bonds8

About (2R)-1-[4-(4-fluoro-2-nitroanilino)pyrazol-1-yl]-3-[methoxy(methyl)amino]propan-2-ol

(2R)-1-[4-(4-fluoro-2-nitroanilino)pyrazol-1-yl]-3-[methoxy(methyl)amino]propan-2-ol (PubChem CID 95632425) has the molecular formula C14H18FN5O4 and a molecular weight of 339.33 g/mol. Its IUPAC name is (2R)-1-[4-(4-fluoro-2-nitroanilino)pyrazol-1-yl]-3-[methoxy(methyl)amino]propan-2-ol.

Molecular Properties

Compound Name(2R)-1-[4-(4-fluoro-2-nitroanilino)pyrazol-1-yl]-3-[methoxy(methyl)amino]propan-2-ol
PubChem CID95632425
Molecular FormulaC14H18FN5O4
Molecular Weight339.33 g/mol
Exact Mass339.13
IUPAC Name(2R)-1-[4-(4-fluoro-2-nitroanilino)pyrazol-1-yl]-3-[methoxy(methyl)amino]propan-2-ol
SMILESCON(C)C[C@H](O)Cn1cc(Nc2ccc(F)cc2[N+](=O)[O-])cn1
InChIInChI=1S/C14H18FN5O4/c1-18(24-2)8-12(21)9-19-7-11(6-16-19)17-13-4-3-10(15)5-14(13)20(22)23/h3-7,12,17,21H,8-9H2,1-2H3/t12-/m0/s1
InChIKeyJSWIRGRRMDEIFD-LBPRGKRZSA-N
XLogP1.53
TPSA105.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.33
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-(4-fluoro-2-nitrophenyl)-1-propan-2-ylpyrazol-4-amine
CID 115606693
N-(5-fluoro-2-nitrophenyl)-1-(2-methoxyethyl)pyrazol-4-amine
CID 62375922
(2S)-1-[4-(1,3-benzothiazol-2-ylamino)pyrazol-1-yl]-3-[methoxy(methyl)amino]propan-2-ol
CID 95632428
N-(4-methyl-2-nitrophenyl)-1-propylpyrazol-4-amine
CID 133389844
2-(4-fluoro-2-nitrophenyl)-1,1-dimethylhydrazine
CID 114449270
1-[1-[(2S)-3-(dimethylamino)-2-hydroxypropyl]pyrazol-4-yl]-3-(2-methoxyphenyl)urea
CID 95330365
1-(4-fluoro-2-nitroanilino)ethoxy-hydroxy-oxophosphanium
CID 173362705
1-ethyl-N-(3-methoxy-4-nitrophenyl)pyrazol-4-amine
CID 63671776
N-(4-chloro-2-nitrophenyl)-1-propan-2-ylpyrazol-4-amine
CID 62902136
N-(2,4-dinitrophenyl)-1-(2-piperidin-1-ylethyl)pyrazol-4-amine
CID 133446904
1-(dimethylamino)-3-[4-[2-nitro-4-(trifluoromethyl)anilino]phenoxy]propan-2-ol
CID 47084473
1-[1-[3-(dimethylamino)-2-hydroxypropyl]pyrazol-4-yl]-3-(3-fluoro-4-methylphenyl)urea
CID 111431072

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-(4-fluoro-2-nitroanilino)pyrazol-1-yl]-3-[methoxy(methyl)amino]propan-2-ol?
The IUPAC name of (2R)-1-[4-(4-fluoro-2-nitroanilino)pyrazol-1-yl]-3-[methoxy(methyl)amino]propan-2-ol (CID 95632425) is (2R)-1-[4-(4-fluoro-2-nitroanilino)pyrazol-1-yl]-3-[methoxy(methyl)amino]propan-2-ol.
What is the SMILES notation for (2R)-1-[4-(4-fluoro-2-nitroanilino)pyrazol-1-yl]-3-[methoxy(methyl)amino]propan-2-ol?
The canonical SMILES for (2R)-1-[4-(4-fluoro-2-nitroanilino)pyrazol-1-yl]-3-[methoxy(methyl)amino]propan-2-ol is CON(C)C[C@H](O)Cn1cc(Nc2ccc(F)cc2[N+](=O)[O-])cn1.
What is the InChIKey of (2R)-1-[4-(4-fluoro-2-nitroanilino)pyrazol-1-yl]-3-[methoxy(methyl)amino]propan-2-ol?
The InChIKey is JSWIRGRRMDEIFD-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H18FN5O4/c1-18(24-2)8-12(21)9-19-7-11(6-16-19)17-13-4-3-10(15)5-14(13)20(22)23/h3-7,12,17,21H,8-9H2,1-2H3/t12-/m0/s1.
What are the key properties of (2R)-1-[4-(4-fluoro-2-nitroanilino)pyrazol-1-yl]-3-[methoxy(methyl)amino]propan-2-ol?
(2R)-1-[4-(4-fluoro-2-nitroanilino)pyrazol-1-yl]-3-[methoxy(methyl)amino]propan-2-ol has a molecular weight of 339.33 g/mol, XLogP of 1.53, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-(4-fluoro-2-nitroanilino)pyrazol-1-yl]-3-[methoxy(methyl)amino]propan-2-ol is sourced from PubChem (CID 95632425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).