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

C19H20F3N7O — CID 137377788

IUPAC1-(2,6-dimethyl-4-pyridinyl)-3-[[5-methyl-6-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]pyridazin-3-yl]methyl]urea
SMILESCc1cc(NC(=O)NCc2cc(C)c(-c3c(C(F)(F)F)n[nH]c3C)nn2)cc(C)n1
InChIInChI=1S/C19H20F3N7O/c1-9-5-14(8-23-18(30)25-13-6-10(2)24-11(3)7-13)27-28-16(9)15-12(4)26-29-17(15)19(20,21)22/h5-7H,8H2,1-4H3,(H,26,29)(H2,23,24,25,30)
InChIKeyHEPBHSCFSXFMDR-UHFFFAOYSA-N
MW419.41 g/mol
LogP3.84
Rot. Bonds4

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

1-(2,6-dimethyl-4-pyridinyl)-3-[[5-methyl-6-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]pyridazin-3-yl]methyl]urea (PubChem CID 137377788) has the molecular formula C19H20F3N7O and a molecular weight of 419.41 g/mol. Its IUPAC name is 1-(2,6-dimethyl-4-pyridinyl)-3-[[5-methyl-6-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]pyridazin-3-yl]methyl]urea.

Molecular Properties

Compound Name1-(2,6-dimethyl-4-pyridinyl)-3-[[5-methyl-6-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]pyridazin-3-yl]methyl]urea
PubChem CID137377788
Molecular FormulaC19H20F3N7O
Molecular Weight419.41 g/mol
Exact Mass419.17
IUPAC Name1-(2,6-dimethyl-4-pyridinyl)-3-[[5-methyl-6-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]pyridazin-3-yl]methyl]urea
SMILESCc1cc(NC(=O)NCc2cc(C)c(-c3c(C(F)(F)F)n[nH]c3C)nn2)cc(C)n1
InChIInChI=1S/C19H20F3N7O/c1-9-5-14(8-23-18(30)25-13-6-10(2)24-11(3)7-13)27-28-16(9)15-12(4)26-29-17(15)19(20,21)22/h5-7H,8H2,1-4H3,(H,26,29)(H2,23,24,25,30)
InChIKeyHEPBHSCFSXFMDR-UHFFFAOYSA-N
XLogP3.84
TPSA108.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.41
LogP ≤ 53.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-ethoxy-6-methyl-4-pyridinyl)-3-[[5-methyl-6-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]pyridazin-3-yl]methyl]urea
CID 137377736
1-[6-(cyclopropylmethoxy)-5-(trifluoromethyl)-3-pyridinyl]-3-[[5-methyl-6-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]pyridazin-3-yl]methyl]urea
CID 137377746
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
1-[2-chloro-6-(2,2-difluoroethoxy)-4-pyridinyl]-3-[[5-cyclopropyl-6-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]pyridazin-3-yl]methyl]urea
CID 137377785
1-(2-chloro-4-pyridinyl)-3-[[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]urea
CID 137377798
1-[2-chloro-6-(2-methoxyethoxy)-4-pyridinyl]-3-[[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]urea
CID 137377912
1-(3-chloro-2-ethoxy-6-methyl-4-pyridinyl)-3-[[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]urea
CID 137377874
1-[[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]-3-[2-(oxolan-3-ylmethoxy)-6-(trifluoromethyl)-4-pyridinyl]urea
CID 137377835
1-[6-cyclopropyl-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]-3-[[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]urea
CID 151858427
1-[[6-(3-amino-4,4,4-trifluoro-1-methyliminobut-2-en-2-yl)-5-methylpyridazin-3-yl]methyl]-3-(3,5-dichloro-4-fluorophenyl)urea
CID 153184952
N-(2,6-dimethyl-4-pyridinyl)-2,2,3,3,4,4-hexafluoropentanamide
CID 170315379
4-methyl-3-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]phenol
CID 166306484

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dimethyl-4-pyridinyl)-3-[[5-methyl-6-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]pyridazin-3-yl]methyl]urea?
The IUPAC name of 1-(2,6-dimethyl-4-pyridinyl)-3-[[5-methyl-6-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]pyridazin-3-yl]methyl]urea (CID 137377788) is 1-(2,6-dimethyl-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-(2,6-dimethyl-4-pyridinyl)-3-[[5-methyl-6-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]pyridazin-3-yl]methyl]urea?
The canonical SMILES for 1-(2,6-dimethyl-4-pyridinyl)-3-[[5-methyl-6-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]pyridazin-3-yl]methyl]urea is Cc1cc(NC(=O)NCc2cc(C)c(-c3c(C(F)(F)F)n[nH]c3C)nn2)cc(C)n1.
What is the InChIKey of 1-(2,6-dimethyl-4-pyridinyl)-3-[[5-methyl-6-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]pyridazin-3-yl]methyl]urea?
The InChIKey is HEPBHSCFSXFMDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N7O/c1-9-5-14(8-23-18(30)25-13-6-10(2)24-11(3)7-13)27-28-16(9)15-12(4)26-29-17(15)19(20,21)22/h5-7H,8H2,1-4H3,(H,26,29)(H2,23,24,25,30).
What are the key properties of 1-(2,6-dimethyl-4-pyridinyl)-3-[[5-methyl-6-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]pyridazin-3-yl]methyl]urea?
1-(2,6-dimethyl-4-pyridinyl)-3-[[5-methyl-6-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]pyridazin-3-yl]methyl]urea has a molecular weight of 419.41 g/mol, XLogP of 3.84, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dimethyl-4-pyridinyl)-3-[[5-methyl-6-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]pyridazin-3-yl]methyl]urea is sourced from PubChem (CID 137377788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).