1-(2-chloro-4-pyridinyl)-3-[[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]urea

C17H15ClF3N7O — CID 137377798

IUPAC1-(2-chloro-4-pyridinyl)-3-[[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]urea
SMILESCc1cc(CNC(=O)Nc2ccnc(Cl)c2)nnc1-c1cn(C)nc1C(F)(F)F
InChIInChI=1S/C17H15ClF3N7O/c1-9-5-11(7-23-16(29)24-10-3-4-22-13(18)6-10)25-26-14(9)12-8-28(2)27-15(12)17(19,20)21/h3-6,8H,7H2,1-2H3,(H2,22,23,24,29)
InChIKeyPLMKXBZGDDEVGN-UHFFFAOYSA-N
MW425.80 g/mol
LogP3.57
Rot. Bonds4

About 1-(2-chloro-4-pyridinyl)-3-[[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]urea

1-(2-chloro-4-pyridinyl)-3-[[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]urea (PubChem CID 137377798) has the molecular formula C17H15ClF3N7O and a molecular weight of 425.80 g/mol. Its IUPAC name is 1-(2-chloro-4-pyridinyl)-3-[[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]urea.

Molecular Properties

Compound Name1-(2-chloro-4-pyridinyl)-3-[[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]urea
PubChem CID137377798
Molecular FormulaC17H15ClF3N7O
Molecular Weight425.80 g/mol
Exact Mass425.10
IUPAC Name1-(2-chloro-4-pyridinyl)-3-[[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]urea
SMILESCc1cc(CNC(=O)Nc2ccnc(Cl)c2)nnc1-c1cn(C)nc1C(F)(F)F
InChIInChI=1S/C17H15ClF3N7O/c1-9-5-11(7-23-16(29)24-10-3-4-22-13(18)6-10)25-26-14(9)12-8-28(2)27-15(12)17(19,20)21/h3-6,8H,7H2,1-2H3,(H2,22,23,24,29)
InChIKeyPLMKXBZGDDEVGN-UHFFFAOYSA-N
XLogP3.57
TPSA97.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.80
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-pyridinyl)-3-[[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]urea?
The IUPAC name of 1-(2-chloro-4-pyridinyl)-3-[[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]urea (CID 137377798) is 1-(2-chloro-4-pyridinyl)-3-[[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]urea.
What is the SMILES notation for 1-(2-chloro-4-pyridinyl)-3-[[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]urea?
The canonical SMILES for 1-(2-chloro-4-pyridinyl)-3-[[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]urea is Cc1cc(CNC(=O)Nc2ccnc(Cl)c2)nnc1-c1cn(C)nc1C(F)(F)F.
What is the InChIKey of 1-(2-chloro-4-pyridinyl)-3-[[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]urea?
The InChIKey is PLMKXBZGDDEVGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClF3N7O/c1-9-5-11(7-23-16(29)24-10-3-4-22-13(18)6-10)25-26-14(9)12-8-28(2)27-15(12)17(19,20)21/h3-6,8H,7H2,1-2H3,(H2,22,23,24,29).
What are the key properties of 1-(2-chloro-4-pyridinyl)-3-[[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]urea?
1-(2-chloro-4-pyridinyl)-3-[[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]urea has a molecular weight of 425.80 g/mol, XLogP of 3.57, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4-pyridinyl)-3-[[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]urea is sourced from PubChem (CID 137377798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).