1-(5-chloro-4-cyclopropylpyrrolo[1,2-b]pyridazin-3-yl)-3-[6-(2-methyltetrazol-5-yl)-5-(trifluoromethyl)-3-pyridinyl]urea

C19H15ClF3N9O — CID 156887064

IUPAC1-(5-chloro-4-cyclopropylpyrrolo[1,2-b]pyridazin-3-yl)-3-[6-(2-methyltetrazol-5-yl)-5-(trifluoromethyl)-3-pyridinyl]urea
SMILESCn1nnc(-c2ncc(NC(=O)Nc3cnn4ccc(Cl)c4c3C3CC3)cc2C(F)(F)F)n1
InChIInChI=1S/C19H15ClF3N9O/c1-31-29-17(28-30-31)15-11(19(21,22)23)6-10(7-24-15)26-18(33)27-13-8-25-32-5-4-12(20)16(32)14(13)9-2-3-9/h4-9H,2-3H2,1H3,(H2,26,27,33)
InChIKeyDQPUWTYFIXKULX-UHFFFAOYSA-N
MW477.84 g/mol
LogP4.11
Rot. Bonds4

About 1-(5-chloro-4-cyclopropylpyrrolo[1,2-b]pyridazin-3-yl)-3-[6-(2-methyltetrazol-5-yl)-5-(trifluoromethyl)-3-pyridinyl]urea

1-(5-chloro-4-cyclopropylpyrrolo[1,2-b]pyridazin-3-yl)-3-[6-(2-methyltetrazol-5-yl)-5-(trifluoromethyl)-3-pyridinyl]urea (PubChem CID 156887064) has the molecular formula C19H15ClF3N9O and a molecular weight of 477.84 g/mol. Its IUPAC name is 1-(5-chloro-4-cyclopropylpyrrolo[1,2-b]pyridazin-3-yl)-3-[6-(2-methyltetrazol-5-yl)-5-(trifluoromethyl)-3-pyridinyl]urea.

Molecular Properties

Compound Name1-(5-chloro-4-cyclopropylpyrrolo[1,2-b]pyridazin-3-yl)-3-[6-(2-methyltetrazol-5-yl)-5-(trifluoromethyl)-3-pyridinyl]urea
PubChem CID156887064
Molecular FormulaC19H15ClF3N9O
Molecular Weight477.84 g/mol
Exact Mass477.10
IUPAC Name1-(5-chloro-4-cyclopropylpyrrolo[1,2-b]pyridazin-3-yl)-3-[6-(2-methyltetrazol-5-yl)-5-(trifluoromethyl)-3-pyridinyl]urea
SMILESCn1nnc(-c2ncc(NC(=O)Nc3cnn4ccc(Cl)c4c3C3CC3)cc2C(F)(F)F)n1
InChIInChI=1S/C19H15ClF3N9O/c1-31-29-17(28-30-31)15-11(19(21,22)23)6-10(7-24-15)26-18(33)27-13-8-25-32-5-4-12(20)16(32)14(13)9-2-3-9/h4-9H,2-3H2,1H3,(H2,26,27,33)
InChIKeyDQPUWTYFIXKULX-UHFFFAOYSA-N
XLogP4.11
TPSA114.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.84
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-(5-chloro-4-cyclopropylpyrrolo[1,2-b]pyridazin-3-yl)-3-[6-(2-methyltetrazol-5-yl)-5-(trifluoromethyl)-3-pyridinyl]urea with MolForge

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Related Compounds

1-(5-chloro-4-cyclopropylpyrrolo[1,2-b]pyridazin-3-yl)-3-[5-chloro-6-(1-methyltetrazol-5-yl)-3-pyridinyl]urea
CID 156887021
1-(2-chloro-8-propan-2-ylimidazo[1,2-b]pyridazin-7-yl)-3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]urea
CID 156772508
1-[5-chloro-6-(1-methylpyrazol-3-yl)-3-pyridinyl]-3-(2-methyl-8-propan-2-ylimidazo[1,2-b]pyridazin-7-yl)urea
CID 156772689
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(2-pyrrolidin-1-ylpyrimidin-5-yl)urea
CID 71790110
ethyl 5-[[2-(trifluoromethyl)phenyl]carbamoylamino]pyrazolo[1,5-a]pyridine-3-carboxylate
CID 90556717
methyl 3-[[4-chloro-2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]-4-cyclopropylbenzoate
CID 155271593
1-[2,4-bis(dimethylamino)pyrimidin-5-yl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
CID 91966399
N-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetamide
CID 78811709
1-[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-(3,4-dichlorophenyl)urea
CID 21104983
4-[[4-fluoro-2-(trifluoromethyl)phenyl]carbamoylamino]benzoic acid
CID 68919039
1-[6-[6-(trifluoromethyl)-3-pyridinyl]-4-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]ethanone
CID 126648362
1-(4-chlorophenyl)-3-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]urea
CID 67331507

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-4-cyclopropylpyrrolo[1,2-b]pyridazin-3-yl)-3-[6-(2-methyltetrazol-5-yl)-5-(trifluoromethyl)-3-pyridinyl]urea?
The IUPAC name of 1-(5-chloro-4-cyclopropylpyrrolo[1,2-b]pyridazin-3-yl)-3-[6-(2-methyltetrazol-5-yl)-5-(trifluoromethyl)-3-pyridinyl]urea (CID 156887064) is 1-(5-chloro-4-cyclopropylpyrrolo[1,2-b]pyridazin-3-yl)-3-[6-(2-methyltetrazol-5-yl)-5-(trifluoromethyl)-3-pyridinyl]urea.
What is the SMILES notation for 1-(5-chloro-4-cyclopropylpyrrolo[1,2-b]pyridazin-3-yl)-3-[6-(2-methyltetrazol-5-yl)-5-(trifluoromethyl)-3-pyridinyl]urea?
The canonical SMILES for 1-(5-chloro-4-cyclopropylpyrrolo[1,2-b]pyridazin-3-yl)-3-[6-(2-methyltetrazol-5-yl)-5-(trifluoromethyl)-3-pyridinyl]urea is Cn1nnc(-c2ncc(NC(=O)Nc3cnn4ccc(Cl)c4c3C3CC3)cc2C(F)(F)F)n1.
What is the InChIKey of 1-(5-chloro-4-cyclopropylpyrrolo[1,2-b]pyridazin-3-yl)-3-[6-(2-methyltetrazol-5-yl)-5-(trifluoromethyl)-3-pyridinyl]urea?
The InChIKey is DQPUWTYFIXKULX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClF3N9O/c1-31-29-17(28-30-31)15-11(19(21,22)23)6-10(7-24-15)26-18(33)27-13-8-25-32-5-4-12(20)16(32)14(13)9-2-3-9/h4-9H,2-3H2,1H3,(H2,26,27,33).
What are the key properties of 1-(5-chloro-4-cyclopropylpyrrolo[1,2-b]pyridazin-3-yl)-3-[6-(2-methyltetrazol-5-yl)-5-(trifluoromethyl)-3-pyridinyl]urea?
1-(5-chloro-4-cyclopropylpyrrolo[1,2-b]pyridazin-3-yl)-3-[6-(2-methyltetrazol-5-yl)-5-(trifluoromethyl)-3-pyridinyl]urea has a molecular weight of 477.84 g/mol, XLogP of 4.11, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-4-cyclopropylpyrrolo[1,2-b]pyridazin-3-yl)-3-[6-(2-methyltetrazol-5-yl)-5-(trifluoromethyl)-3-pyridinyl]urea is sourced from PubChem (CID 156887064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).