4-[4-fluoro-3-(3-fluoro-4-methylanilino)-1H-pyrazol-5-yl]phenol

C16H13F2N3O — CID 139405562

IUPAC4-[4-fluoro-3-(3-fluoro-4-methylanilino)-1H-pyrazol-5-yl]phenol
SMILESCc1ccc(Nc2n[nH]c(-c3ccc(O)cc3)c2F)cc1F
InChIInChI=1S/C16H13F2N3O/c1-9-2-5-11(8-13(9)17)19-16-14(18)15(20-21-16)10-3-6-12(22)7-4-10/h2-8,22H,1H3,(H2,19,20,21)
InChIKeyRGOYQQCPVMCYMV-UHFFFAOYSA-N
MW301.30 g/mol
LogP4.11
Rot. Bonds3

About 4-[4-fluoro-3-(3-fluoro-4-methylanilino)-1H-pyrazol-5-yl]phenol

4-[4-fluoro-3-(3-fluoro-4-methylanilino)-1H-pyrazol-5-yl]phenol (PubChem CID 139405562) has the molecular formula C16H13F2N3O and a molecular weight of 301.30 g/mol. Its IUPAC name is 4-[4-fluoro-3-(3-fluoro-4-methylanilino)-1H-pyrazol-5-yl]phenol.

Molecular Properties

Compound Name4-[4-fluoro-3-(3-fluoro-4-methylanilino)-1H-pyrazol-5-yl]phenol
PubChem CID139405562
Molecular FormulaC16H13F2N3O
Molecular Weight301.30 g/mol
Exact Mass301.10
IUPAC Name4-[4-fluoro-3-(3-fluoro-4-methylanilino)-1H-pyrazol-5-yl]phenol
SMILESCc1ccc(Nc2n[nH]c(-c3ccc(O)cc3)c2F)cc1F
InChIInChI=1S/C16H13F2N3O/c1-9-2-5-11(8-13(9)17)19-16-14(18)15(20-21-16)10-3-6-12(22)7-4-10/h2-8,22H,1H3,(H2,19,20,21)
InChIKeyRGOYQQCPVMCYMV-UHFFFAOYSA-N
XLogP4.11
TPSA60.94 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.30
LogP ≤ 54.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[4-fluoro-3-(3-fluoro-4-methylanilino)-1H-pyrazol-5-yl]phenol?
The IUPAC name of 4-[4-fluoro-3-(3-fluoro-4-methylanilino)-1H-pyrazol-5-yl]phenol (CID 139405562) is 4-[4-fluoro-3-(3-fluoro-4-methylanilino)-1H-pyrazol-5-yl]phenol.
What is the SMILES notation for 4-[4-fluoro-3-(3-fluoro-4-methylanilino)-1H-pyrazol-5-yl]phenol?
The canonical SMILES for 4-[4-fluoro-3-(3-fluoro-4-methylanilino)-1H-pyrazol-5-yl]phenol is Cc1ccc(Nc2n[nH]c(-c3ccc(O)cc3)c2F)cc1F.
What is the InChIKey of 4-[4-fluoro-3-(3-fluoro-4-methylanilino)-1H-pyrazol-5-yl]phenol?
The InChIKey is RGOYQQCPVMCYMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F2N3O/c1-9-2-5-11(8-13(9)17)19-16-14(18)15(20-21-16)10-3-6-12(22)7-4-10/h2-8,22H,1H3,(H2,19,20,21).
What are the key properties of 4-[4-fluoro-3-(3-fluoro-4-methylanilino)-1H-pyrazol-5-yl]phenol?
4-[4-fluoro-3-(3-fluoro-4-methylanilino)-1H-pyrazol-5-yl]phenol has a molecular weight of 301.30 g/mol, XLogP of 4.11, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-fluoro-3-(3-fluoro-4-methylanilino)-1H-pyrazol-5-yl]phenol is sourced from PubChem (CID 139405562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).