1-[1-(3-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]-3-propan-2-ylurea

C16H23N7O — CID 134801000

IUPAC1-[1-(3-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)NC1CCN(c2ccc3nnc(C4CC4)n3n2)C1
InChIInChI=1S/C16H23N7O/c1-10(2)17-16(24)18-12-7-8-22(9-12)14-6-5-13-19-20-15(11-3-4-11)23(13)21-14/h5-6,10-12H,3-4,7-9H2,1-2H3,(H2,17,18,24)
InChIKeyYVWCKPPRZQEFQQ-UHFFFAOYSA-N
MW329.41 g/mol
LogP1.29
Rot. Bonds4

About 1-[1-(3-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]-3-propan-2-ylurea

1-[1-(3-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]-3-propan-2-ylurea (PubChem CID 134801000) has the molecular formula C16H23N7O and a molecular weight of 329.41 g/mol. Its IUPAC name is 1-[1-(3-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[1-(3-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]-3-propan-2-ylurea
PubChem CID134801000
Molecular FormulaC16H23N7O
Molecular Weight329.41 g/mol
Exact Mass329.20
IUPAC Name1-[1-(3-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)NC1CCN(c2ccc3nnc(C4CC4)n3n2)C1
InChIInChI=1S/C16H23N7O/c1-10(2)17-16(24)18-12-7-8-22(9-12)14-6-5-13-19-20-15(11-3-4-11)23(13)21-14/h5-6,10-12H,3-4,7-9H2,1-2H3,(H2,17,18,24)
InChIKeyYVWCKPPRZQEFQQ-UHFFFAOYSA-N
XLogP1.29
TPSA87.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.41
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]-3-propan-2-ylurea?
The IUPAC name of 1-[1-(3-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]-3-propan-2-ylurea (CID 134801000) is 1-[1-(3-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]-3-propan-2-ylurea.
What is the SMILES notation for 1-[1-(3-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]-3-propan-2-ylurea?
The canonical SMILES for 1-[1-(3-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]-3-propan-2-ylurea is CC(C)NC(=O)NC1CCN(c2ccc3nnc(C4CC4)n3n2)C1.
What is the InChIKey of 1-[1-(3-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]-3-propan-2-ylurea?
The InChIKey is YVWCKPPRZQEFQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N7O/c1-10(2)17-16(24)18-12-7-8-22(9-12)14-6-5-13-19-20-15(11-3-4-11)23(13)21-14/h5-6,10-12H,3-4,7-9H2,1-2H3,(H2,17,18,24).
What are the key properties of 1-[1-(3-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]-3-propan-2-ylurea?
1-[1-(3-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]-3-propan-2-ylurea has a molecular weight of 329.41 g/mol, XLogP of 1.29, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]-3-propan-2-ylurea is sourced from PubChem (CID 134801000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).