2-chloro-3-[[[1-(3-fluoro-2-pyridinyl)pyrazol-3-yl]amino]methyl]phenol

C₁₅H₁₂ClFN₄O — CID 139011382

About 2-chloro-3-[[[1-(3-fluoro-2-pyridinyl)pyrazol-3-yl]amino]methyl]phenol

2-chloro-3-[[[1-(3-fluoro-2-pyridinyl)pyrazol-3-yl]amino]methyl]phenol (PubChem CID 139011382) has the molecular formula C₁₅H₁₂ClFN₄O and a molecular weight of 318.74 g/mol. Its IUPAC name is 2-chloro-3-[[[1-(3-fluoro-2-pyridinyl)pyrazol-3-yl]amino]methyl]phenol.

Molecular Properties

• Compound Name: 2-chloro-3-[[[1-(3-fluoro-2-pyridinyl)pyrazol-3-yl]amino]methyl]phenol
• PubChem CID: 139011382
• Molecular Formula: C₁₅H₁₂ClFN₄O
• Molecular Weight: 318.74 g/mol
• Exact Mass: 318.07
• IUPAC Name: 2-chloro-3-[[[1-(3-fluoro-2-pyridinyl)pyrazol-3-yl]amino]methyl]phenol
• SMILES: Oc1cccc(CNc2ccn(-c3ncccc3F)n2)c1Cl
• InChI: InChI=1S/C15H12ClFN4O/c16-14-10(3-1-5-12(14)22)9-19-13-6-8-21(20-13)15-11(17)4-2-7-18-15/h1-8,22H,9H2,(H,19,20)
• InChIKey: PDQHTHNKWCKDPD-UHFFFAOYSA-N
• XLogP: 3.38
• TPSA: 62.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	318.74
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-[[[1-(3-fluoro-2-pyridinyl)pyrazol-3-yl]amino]methyl]phenol?

The IUPAC name of 2-chloro-3-[[[1-(3-fluoro-2-pyridinyl)pyrazol-3-yl]amino]methyl]phenol (CID 139011382) is 2-chloro-3-[[[1-(3-fluoro-2-pyridinyl)pyrazol-3-yl]amino]methyl]phenol.

What is the SMILES notation for 2-chloro-3-[[[1-(3-fluoro-2-pyridinyl)pyrazol-3-yl]amino]methyl]phenol?

The canonical SMILES for 2-chloro-3-[[[1-(3-fluoro-2-pyridinyl)pyrazol-3-yl]amino]methyl]phenol is Oc1cccc(CNc2ccn(-c3ncccc3F)n2)c1Cl.

What is the InChIKey of 2-chloro-3-[[[1-(3-fluoro-2-pyridinyl)pyrazol-3-yl]amino]methyl]phenol?

The InChIKey is PDQHTHNKWCKDPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClFN4O/c16-14-10(3-1-5-12(14)22)9-19-13-6-8-21(20-13)15-11(17)4-2-7-18-15/h1-8,22H,9H2,(H,19,20).

What are the key properties of 2-chloro-3-[[[1-(3-fluoro-2-pyridinyl)pyrazol-3-yl]amino]methyl]phenol?

2-chloro-3-[[[1-(3-fluoro-2-pyridinyl)pyrazol-3-yl]amino]methyl]phenol has a molecular weight of 318.74 g/mol, XLogP of 3.38, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-3-[[[1-(3-fluoro-2-pyridinyl)pyrazol-3-yl]amino]methyl]phenol is sourced from PubChem (CID 139011382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 139011382 — identifiers, structure, computed properties (public domain)

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