1-(2-chlorophenyl)-3-[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]urea

C16H16ClN7O — CID 121022910

IUPAC1-(2-chlorophenyl)-3-[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]urea
SMILESO=C(Nc1ccccc1Cl)NC1CCN(c2ccc3nncn3n2)C1
InChIInChI=1S/C16H16ClN7O/c17-12-3-1-2-4-13(12)20-16(25)19-11-7-8-23(9-11)15-6-5-14-21-18-10-24(14)22-15/h1-6,10-11H,7-9H2,(H2,19,20,25)
InChIKeyILSNILKOQBOUNH-UHFFFAOYSA-N
MW357.81 g/mol
LogP2.18
Rot. Bonds3

About 1-(2-chlorophenyl)-3-[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]urea

1-(2-chlorophenyl)-3-[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]urea (PubChem CID 121022910) has the molecular formula C16H16ClN7O and a molecular weight of 357.81 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-3-[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-(2-chlorophenyl)-3-[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]urea
PubChem CID121022910
Molecular FormulaC16H16ClN7O
Molecular Weight357.81 g/mol
Exact Mass357.11
IUPAC Name1-(2-chlorophenyl)-3-[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]urea
SMILESO=C(Nc1ccccc1Cl)NC1CCN(c2ccc3nncn3n2)C1
InChIInChI=1S/C16H16ClN7O/c17-12-3-1-2-4-13(12)20-16(25)19-11-7-8-23(9-11)15-6-5-14-21-18-10-24(14)22-15/h1-6,10-11H,7-9H2,(H2,19,20,25)
InChIKeyILSNILKOQBOUNH-UHFFFAOYSA-N
XLogP2.18
TPSA87.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.81
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-chloro-N-[(3R)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]benzamide
CID 129357131
N-(3-chloro-2-methylphenyl)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide
CID 134022752
2-benzylsulfanyl-N-[(3S)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]acetamide
CID 129357972
2-phenoxy-N-[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]acetamide
CID 121022857
N-[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]-1H-indole-3-carboxamide
CID 119105652
1-(pyridin-3-ylmethyl)-3-[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]urea
CID 121022905
N-[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]pyridine-3-carboxamide
CID 119105633
(1-benzylazetidin-3-yl) N-[(3S)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]carbamate
CID 129357289
1-(2-methyl-1,3-benzothiazol-5-yl)-3-[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]urea
CID 121022906
N-[(3R)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]furan-3-carboxamide
CID 129356285
2,4-dimethyl-N-[(3S)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]benzamide
CID 129357834
N-[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]-1,2-oxazole-5-carboxamide
CID 121022853

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-3-[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]urea?
The IUPAC name of 1-(2-chlorophenyl)-3-[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]urea (CID 121022910) is 1-(2-chlorophenyl)-3-[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]urea.
What is the SMILES notation for 1-(2-chlorophenyl)-3-[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]urea?
The canonical SMILES for 1-(2-chlorophenyl)-3-[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]urea is O=C(Nc1ccccc1Cl)NC1CCN(c2ccc3nncn3n2)C1.
What is the InChIKey of 1-(2-chlorophenyl)-3-[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]urea?
The InChIKey is ILSNILKOQBOUNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN7O/c17-12-3-1-2-4-13(12)20-16(25)19-11-7-8-23(9-11)15-6-5-14-21-18-10-24(14)22-15/h1-6,10-11H,7-9H2,(H2,19,20,25).
What are the key properties of 1-(2-chlorophenyl)-3-[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]urea?
1-(2-chlorophenyl)-3-[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]urea has a molecular weight of 357.81 g/mol, XLogP of 2.18, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-3-[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]urea is sourced from PubChem (CID 121022910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).