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

C18H15Cl2N9O — CID 156887021

IUPAC1-(5-chloro-4-cyclopropylpyrrolo[1,2-b]pyridazin-3-yl)-3-[5-chloro-6-(1-methyltetrazol-5-yl)-3-pyridinyl]urea
SMILESCn1nnnc1-c1ncc(NC(=O)Nc2cnn3ccc(Cl)c3c2C2CC2)cc1Cl
InChIInChI=1S/C18H15Cl2N9O/c1-28-17(25-26-27-28)15-12(20)6-10(7-21-15)23-18(30)24-13-8-22-29-5-4-11(19)16(29)14(13)9-2-3-9/h4-9H,2-3H2,1H3,(H2,23,24,30)
InChIKeyBIKLOBLEHFHRQN-UHFFFAOYSA-N
MW444.29 g/mol
LogP3.75
Rot. Bonds4

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

1-(5-chloro-4-cyclopropylpyrrolo[1,2-b]pyridazin-3-yl)-3-[5-chloro-6-(1-methyltetrazol-5-yl)-3-pyridinyl]urea (PubChem CID 156887021) has the molecular formula C18H15Cl2N9O and a molecular weight of 444.29 g/mol. Its IUPAC name is 1-(5-chloro-4-cyclopropylpyrrolo[1,2-b]pyridazin-3-yl)-3-[5-chloro-6-(1-methyltetrazol-5-yl)-3-pyridinyl]urea.

Molecular Properties

Compound Name1-(5-chloro-4-cyclopropylpyrrolo[1,2-b]pyridazin-3-yl)-3-[5-chloro-6-(1-methyltetrazol-5-yl)-3-pyridinyl]urea
PubChem CID156887021
Molecular FormulaC18H15Cl2N9O
Molecular Weight444.29 g/mol
Exact Mass443.08
IUPAC Name1-(5-chloro-4-cyclopropylpyrrolo[1,2-b]pyridazin-3-yl)-3-[5-chloro-6-(1-methyltetrazol-5-yl)-3-pyridinyl]urea
SMILESCn1nnnc1-c1ncc(NC(=O)Nc2cnn3ccc(Cl)c3c2C2CC2)cc1Cl
InChIInChI=1S/C18H15Cl2N9O/c1-28-17(25-26-27-28)15-12(20)6-10(7-21-15)23-18(30)24-13-8-22-29-5-4-11(19)16(29)14(13)9-2-3-9/h4-9H,2-3H2,1H3,(H2,23,24,30)
InChIKeyBIKLOBLEHFHRQN-UHFFFAOYSA-N
XLogP3.75
TPSA114.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.29
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

1-(5-chloro-4-cyclopropylpyrrolo[1,2-b]pyridazin-3-yl)-3-[6-(2-methyltetrazol-5-yl)-5-(trifluoromethyl)-3-pyridinyl]urea
CID 156887064
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-(3-chloro-4-methylphenyl)-5-cyclopropyl-N-[3-(1-methyltetrazol-5-yl)phenyl]pyrazole-4-carboxamide
CID 46576352
4-[3-[3-chloro-5-[(7-cyclopentylpyrazolo[1,5-a]pyrimidin-6-yl)carbamoylamino]-2-pyridinyl]-1,2,4-oxadiazol-5-yl]butanoic acid
CID 169161508
1-(6-bromo-5-chloro-3-pyridinyl)-3-(2-methylphenyl)urea
CID 166636734
1-(2-chloro-8-propan-2-ylimidazo[1,2-b]pyridazin-7-yl)-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea
CID 155456557
1-[5-chloro-6-[[(Z)-ethylideneamino]-(methylamino)amino]-3-pyridinyl]-3-(4-cyclopropyl-6-methoxyquinolin-3-yl)urea
CID 142425520
ethyl 6-[3-[3-chloro-5-[(7-cyclopentylpyrazolo[1,5-a]pyrimidin-6-yl)carbamoylamino]-2-pyridinyl]-1,2,4-oxadiazol-5-yl]hexanoate
CID 169161785
1-(2-chloro-5-methylphenyl)-3-(2-chloropyrimidin-5-yl)urea;methane
CID 167695271
1-(3-chloro-4-hydroxyphenyl)-3-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)urea
CID 100619755
1-(1-acetylpiperidin-4-yl)-3-[5-chloro-6-(3-fluorophenyl)-3-pyridinyl]-1-methylurea
CID 10179396
N-cyclohexyl-4-(1-methyltetrazol-5-yl)benzamide
CID 23541046

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-4-cyclopropylpyrrolo[1,2-b]pyridazin-3-yl)-3-[5-chloro-6-(1-methyltetrazol-5-yl)-3-pyridinyl]urea?
The IUPAC name of 1-(5-chloro-4-cyclopropylpyrrolo[1,2-b]pyridazin-3-yl)-3-[5-chloro-6-(1-methyltetrazol-5-yl)-3-pyridinyl]urea (CID 156887021) is 1-(5-chloro-4-cyclopropylpyrrolo[1,2-b]pyridazin-3-yl)-3-[5-chloro-6-(1-methyltetrazol-5-yl)-3-pyridinyl]urea.
What is the SMILES notation for 1-(5-chloro-4-cyclopropylpyrrolo[1,2-b]pyridazin-3-yl)-3-[5-chloro-6-(1-methyltetrazol-5-yl)-3-pyridinyl]urea?
The canonical SMILES for 1-(5-chloro-4-cyclopropylpyrrolo[1,2-b]pyridazin-3-yl)-3-[5-chloro-6-(1-methyltetrazol-5-yl)-3-pyridinyl]urea is Cn1nnnc1-c1ncc(NC(=O)Nc2cnn3ccc(Cl)c3c2C2CC2)cc1Cl.
What is the InChIKey of 1-(5-chloro-4-cyclopropylpyrrolo[1,2-b]pyridazin-3-yl)-3-[5-chloro-6-(1-methyltetrazol-5-yl)-3-pyridinyl]urea?
The InChIKey is BIKLOBLEHFHRQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Cl2N9O/c1-28-17(25-26-27-28)15-12(20)6-10(7-21-15)23-18(30)24-13-8-22-29-5-4-11(19)16(29)14(13)9-2-3-9/h4-9H,2-3H2,1H3,(H2,23,24,30).
What are the key properties of 1-(5-chloro-4-cyclopropylpyrrolo[1,2-b]pyridazin-3-yl)-3-[5-chloro-6-(1-methyltetrazol-5-yl)-3-pyridinyl]urea?
1-(5-chloro-4-cyclopropylpyrrolo[1,2-b]pyridazin-3-yl)-3-[5-chloro-6-(1-methyltetrazol-5-yl)-3-pyridinyl]urea has a molecular weight of 444.29 g/mol, XLogP of 3.75, 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-[5-chloro-6-(1-methyltetrazol-5-yl)-3-pyridinyl]urea is sourced from PubChem (CID 156887021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).