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

C20H21ClF3N7O2 — CID 137377829

IUPAC1-(6-chloro-2-ethoxy-3-methyl-4-pyridinyl)-3-[[5-methyl-6-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]pyridazin-3-yl]methyl]urea
SMILESCCOc1nc(Cl)cc(NC(=O)NCc2cc(C)c(-c3c(C(F)(F)F)n[nH]c3C)nn2)c1C
InChIInChI=1S/C20H21ClF3N7O2/c1-5-33-18-10(3)13(7-14(21)27-18)26-19(32)25-8-12-6-9(2)16(30-29-12)15-11(4)28-31-17(15)20(22,23)24/h6-7H,5,8H2,1-4H3,(H,28,31)(H2,25,26,27,32)
InChIKeyCZORVGKMBKTXJW-UHFFFAOYSA-N
MW483.88 g/mol
LogP4.58
Rot. Bonds6

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

1-(6-chloro-2-ethoxy-3-methyl-4-pyridinyl)-3-[[5-methyl-6-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]pyridazin-3-yl]methyl]urea (PubChem CID 137377829) has the molecular formula C20H21ClF3N7O2 and a molecular weight of 483.88 g/mol. Its IUPAC name is 1-(6-chloro-2-ethoxy-3-methyl-4-pyridinyl)-3-[[5-methyl-6-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]pyridazin-3-yl]methyl]urea.

Molecular Properties

Compound Name1-(6-chloro-2-ethoxy-3-methyl-4-pyridinyl)-3-[[5-methyl-6-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]pyridazin-3-yl]methyl]urea
PubChem CID137377829
Molecular FormulaC20H21ClF3N7O2
Molecular Weight483.88 g/mol
Exact Mass483.14
IUPAC Name1-(6-chloro-2-ethoxy-3-methyl-4-pyridinyl)-3-[[5-methyl-6-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]pyridazin-3-yl]methyl]urea
SMILESCCOc1nc(Cl)cc(NC(=O)NCc2cc(C)c(-c3c(C(F)(F)F)n[nH]c3C)nn2)c1C
InChIInChI=1S/C20H21ClF3N7O2/c1-5-33-18-10(3)13(7-14(21)27-18)26-19(32)25-8-12-6-9(2)16(30-29-12)15-11(4)28-31-17(15)20(22,23)24/h6-7H,5,8H2,1-4H3,(H,28,31)(H2,25,26,27,32)
InChIKeyCZORVGKMBKTXJW-UHFFFAOYSA-N
XLogP4.58
TPSA117.71 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.88
LogP ≤ 54.58
H-Bond Donors ≤ 53
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-(6-chloro-2-ethoxy-3-methyl-4-pyridinyl)-3-[[5-methyl-6-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]pyridazin-3-yl]methyl]urea?
The IUPAC name of 1-(6-chloro-2-ethoxy-3-methyl-4-pyridinyl)-3-[[5-methyl-6-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]pyridazin-3-yl]methyl]urea (CID 137377829) is 1-(6-chloro-2-ethoxy-3-methyl-4-pyridinyl)-3-[[5-methyl-6-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]pyridazin-3-yl]methyl]urea.
What is the SMILES notation for 1-(6-chloro-2-ethoxy-3-methyl-4-pyridinyl)-3-[[5-methyl-6-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]pyridazin-3-yl]methyl]urea?
The canonical SMILES for 1-(6-chloro-2-ethoxy-3-methyl-4-pyridinyl)-3-[[5-methyl-6-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]pyridazin-3-yl]methyl]urea is CCOc1nc(Cl)cc(NC(=O)NCc2cc(C)c(-c3c(C(F)(F)F)n[nH]c3C)nn2)c1C.
What is the InChIKey of 1-(6-chloro-2-ethoxy-3-methyl-4-pyridinyl)-3-[[5-methyl-6-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]pyridazin-3-yl]methyl]urea?
The InChIKey is CZORVGKMBKTXJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClF3N7O2/c1-5-33-18-10(3)13(7-14(21)27-18)26-19(32)25-8-12-6-9(2)16(30-29-12)15-11(4)28-31-17(15)20(22,23)24/h6-7H,5,8H2,1-4H3,(H,28,31)(H2,25,26,27,32).
What are the key properties of 1-(6-chloro-2-ethoxy-3-methyl-4-pyridinyl)-3-[[5-methyl-6-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]pyridazin-3-yl]methyl]urea?
1-(6-chloro-2-ethoxy-3-methyl-4-pyridinyl)-3-[[5-methyl-6-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]pyridazin-3-yl]methyl]urea has a molecular weight of 483.88 g/mol, XLogP of 4.58, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chloro-2-ethoxy-3-methyl-4-pyridinyl)-3-[[5-methyl-6-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]pyridazin-3-yl]methyl]urea is sourced from PubChem (CID 137377829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).