4-[[5-[4-(dimethylamino)phenyl]-4-fluoro-1H-pyrazol-3-yl]amino]-3-methylphenol

C18H19FN4O — CID 139391742

IUPAC4-[[5-[4-(dimethylamino)phenyl]-4-fluoro-1H-pyrazol-3-yl]amino]-3-methylphenol
SMILESCc1cc(O)ccc1Nc1n[nH]c(-c2ccc(N(C)C)cc2)c1F
InChIInChI=1S/C18H19FN4O/c1-11-10-14(24)8-9-15(11)20-18-16(19)17(21-22-18)12-4-6-13(7-5-12)23(2)3/h4-10,24H,1-3H3,(H2,20,21,22)
InChIKeyQPVPYGQHDSAMIK-UHFFFAOYSA-N
MW326.38 g/mol
LogP4.04
Rot. Bonds4

About 4-[[5-[4-(dimethylamino)phenyl]-4-fluoro-1H-pyrazol-3-yl]amino]-3-methylphenol

4-[[5-[4-(dimethylamino)phenyl]-4-fluoro-1H-pyrazol-3-yl]amino]-3-methylphenol (PubChem CID 139391742) has the molecular formula C18H19FN4O and a molecular weight of 326.38 g/mol. Its IUPAC name is 4-[[5-[4-(dimethylamino)phenyl]-4-fluoro-1H-pyrazol-3-yl]amino]-3-methylphenol.

Molecular Properties

Compound Name4-[[5-[4-(dimethylamino)phenyl]-4-fluoro-1H-pyrazol-3-yl]amino]-3-methylphenol
PubChem CID139391742
Molecular FormulaC18H19FN4O
Molecular Weight326.38 g/mol
Exact Mass326.15
IUPAC Name4-[[5-[4-(dimethylamino)phenyl]-4-fluoro-1H-pyrazol-3-yl]amino]-3-methylphenol
SMILESCc1cc(O)ccc1Nc1n[nH]c(-c2ccc(N(C)C)cc2)c1F
InChIInChI=1S/C18H19FN4O/c1-11-10-14(24)8-9-15(11)20-18-16(19)17(21-22-18)12-4-6-13(7-5-12)23(2)3/h4-10,24H,1-3H3,(H2,20,21,22)
InChIKeyQPVPYGQHDSAMIK-UHFFFAOYSA-N
XLogP4.04
TPSA64.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.38
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[4-(dimethylamino)phenyl]-4-fluoro-1H-pyrazol-3-yl]amino]-3-methylphenol?
The IUPAC name of 4-[[5-[4-(dimethylamino)phenyl]-4-fluoro-1H-pyrazol-3-yl]amino]-3-methylphenol (CID 139391742) is 4-[[5-[4-(dimethylamino)phenyl]-4-fluoro-1H-pyrazol-3-yl]amino]-3-methylphenol.
What is the SMILES notation for 4-[[5-[4-(dimethylamino)phenyl]-4-fluoro-1H-pyrazol-3-yl]amino]-3-methylphenol?
The canonical SMILES for 4-[[5-[4-(dimethylamino)phenyl]-4-fluoro-1H-pyrazol-3-yl]amino]-3-methylphenol is Cc1cc(O)ccc1Nc1n[nH]c(-c2ccc(N(C)C)cc2)c1F.
What is the InChIKey of 4-[[5-[4-(dimethylamino)phenyl]-4-fluoro-1H-pyrazol-3-yl]amino]-3-methylphenol?
The InChIKey is QPVPYGQHDSAMIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN4O/c1-11-10-14(24)8-9-15(11)20-18-16(19)17(21-22-18)12-4-6-13(7-5-12)23(2)3/h4-10,24H,1-3H3,(H2,20,21,22).
What are the key properties of 4-[[5-[4-(dimethylamino)phenyl]-4-fluoro-1H-pyrazol-3-yl]amino]-3-methylphenol?
4-[[5-[4-(dimethylamino)phenyl]-4-fluoro-1H-pyrazol-3-yl]amino]-3-methylphenol has a molecular weight of 326.38 g/mol, XLogP of 4.04, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[4-(dimethylamino)phenyl]-4-fluoro-1H-pyrazol-3-yl]amino]-3-methylphenol is sourced from PubChem (CID 139391742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).