4-chloro-5-[(1-propan-2-ylpyrazol-4-yl)amino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one

C16H14ClF3N6O — CID 133275983

IUPAC4-chloro-5-[(1-propan-2-ylpyrazol-4-yl)amino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one
SMILESCC(C)n1cc(Nc2cnn(-c3ccc(C(F)(F)F)cn3)c(=O)c2Cl)cn1
InChIInChI=1S/C16H14ClF3N6O/c1-9(2)25-8-11(6-22-25)24-12-7-23-26(15(27)14(12)17)13-4-3-10(5-21-13)16(18,19)20/h3-9,24H,1-2H3
InChIKeyAPNXZBXAMVUTRG-UHFFFAOYSA-N
MW398.78 g/mol
LogP3.82
Rot. Bonds4

About 4-chloro-5-[(1-propan-2-ylpyrazol-4-yl)amino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one

4-chloro-5-[(1-propan-2-ylpyrazol-4-yl)amino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one (PubChem CID 133275983) has the molecular formula C16H14ClF3N6O and a molecular weight of 398.78 g/mol. Its IUPAC name is 4-chloro-5-[(1-propan-2-ylpyrazol-4-yl)amino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-[(1-propan-2-ylpyrazol-4-yl)amino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one
PubChem CID133275983
Molecular FormulaC16H14ClF3N6O
Molecular Weight398.78 g/mol
Exact Mass398.09
IUPAC Name4-chloro-5-[(1-propan-2-ylpyrazol-4-yl)amino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one
SMILESCC(C)n1cc(Nc2cnn(-c3ccc(C(F)(F)F)cn3)c(=O)c2Cl)cn1
InChIInChI=1S/C16H14ClF3N6O/c1-9(2)25-8-11(6-22-25)24-12-7-23-26(15(27)14(12)17)13-4-3-10(5-21-13)16(18,19)20/h3-9,24H,1-2H3
InChIKeyAPNXZBXAMVUTRG-UHFFFAOYSA-N
XLogP3.82
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.78
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[(1-propan-2-ylpyrazol-4-yl)amino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one?
The IUPAC name of 4-chloro-5-[(1-propan-2-ylpyrazol-4-yl)amino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one (CID 133275983) is 4-chloro-5-[(1-propan-2-ylpyrazol-4-yl)amino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one.
What is the SMILES notation for 4-chloro-5-[(1-propan-2-ylpyrazol-4-yl)amino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one?
The canonical SMILES for 4-chloro-5-[(1-propan-2-ylpyrazol-4-yl)amino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one is CC(C)n1cc(Nc2cnn(-c3ccc(C(F)(F)F)cn3)c(=O)c2Cl)cn1.
What is the InChIKey of 4-chloro-5-[(1-propan-2-ylpyrazol-4-yl)amino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one?
The InChIKey is APNXZBXAMVUTRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClF3N6O/c1-9(2)25-8-11(6-22-25)24-12-7-23-26(15(27)14(12)17)13-4-3-10(5-21-13)16(18,19)20/h3-9,24H,1-2H3.
What are the key properties of 4-chloro-5-[(1-propan-2-ylpyrazol-4-yl)amino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one?
4-chloro-5-[(1-propan-2-ylpyrazol-4-yl)amino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one has a molecular weight of 398.78 g/mol, XLogP of 3.82, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[(1-propan-2-ylpyrazol-4-yl)amino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one is sourced from PubChem (CID 133275983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).