[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]carbamic acid

C22H17N5O3 — CID 22179455

IUPAC[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]carbamic acid
SMILESCc1c(NC(=O)O)cn2ncc(C#N)c(Nc3ccc(Oc4ccccc4)cc3)c12
InChIInChI=1S/C22H17N5O3/c1-14-19(26-22(28)29)13-27-21(14)20(15(11-23)12-24-27)25-16-7-9-18(10-8-16)30-17-5-3-2-4-6-17/h2-10,12-13,25-26H,1H3,(H,28,29)
InChIKeyJKMMRWSITHNDAO-UHFFFAOYSA-N
MW399.41 g/mol
LogP5.14
Rot. Bonds5

About [3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]carbamic acid

[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]carbamic acid (PubChem CID 22179455) has the molecular formula C22H17N5O3 and a molecular weight of 399.41 g/mol. Its IUPAC name is [3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]carbamic acid.

Molecular Properties

Compound Name[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]carbamic acid
PubChem CID22179455
Molecular FormulaC22H17N5O3
Molecular Weight399.41 g/mol
Exact Mass399.13
IUPAC Name[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]carbamic acid
SMILESCc1c(NC(=O)O)cn2ncc(C#N)c(Nc3ccc(Oc4ccccc4)cc3)c12
InChIInChI=1S/C22H17N5O3/c1-14-19(26-22(28)29)13-27-21(14)20(15(11-23)12-24-27)25-16-7-9-18(10-8-16)30-17-5-3-2-4-6-17/h2-10,12-13,25-26H,1H3,(H,28,29)
InChIKeyJKMMRWSITHNDAO-UHFFFAOYSA-N
XLogP5.14
TPSA111.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.41
LogP ≤ 55.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

methyl N-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]carbamate
CID 20791639
1-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]-3-methylurea
CID 22179674
2-acetamido-N-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]acetamide
CID 20791656
2-ethoxyethyl N-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]carbamate
CID 20791491
5-[[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]amino]-5-oxopentanoic acid
CID 22179436
2-[[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]carbamoylamino]-N-methylacetamide
CID 20791482
1-(2-aminoethyl)-3-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]urea
CID 143026262
4-[[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]carbamoylamino]butanoic acid
CID 22179522
N-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]-1,5-dimethyl-3H-pyrazol-1-ium-3-carboxamide
CID 21025171
2-pyridin-4-ylethyl N-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]carbamate
CID 20791484
1-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]-3-[2-(dimethylamino)propyl]urea
CID 20791438
1-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]-3-[4-(dimethylamino)butyl]urea
CID 20791458

Frequently Asked Questions

What is the IUPAC name of [3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]carbamic acid?
The IUPAC name of [3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]carbamic acid (CID 22179455) is [3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]carbamic acid.
What is the SMILES notation for [3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]carbamic acid?
The canonical SMILES for [3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]carbamic acid is Cc1c(NC(=O)O)cn2ncc(C#N)c(Nc3ccc(Oc4ccccc4)cc3)c12.
What is the InChIKey of [3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]carbamic acid?
The InChIKey is JKMMRWSITHNDAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N5O3/c1-14-19(26-22(28)29)13-27-21(14)20(15(11-23)12-24-27)25-16-7-9-18(10-8-16)30-17-5-3-2-4-6-17/h2-10,12-13,25-26H,1H3,(H,28,29).
What are the key properties of [3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]carbamic acid?
[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]carbamic acid has a molecular weight of 399.41 g/mol, XLogP of 5.14, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]carbamic acid is sourced from PubChem (CID 22179455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).