1-(5-chloro-2-methylphenyl)-3-[3-(6-pyrrolidin-1-ylpyridazin-3-yl)phenyl]urea

C22H22ClN5O — CID 43991715

IUPAC1-(5-chloro-2-methylphenyl)-3-[3-(6-pyrrolidin-1-ylpyridazin-3-yl)phenyl]urea
SMILESCc1ccc(Cl)cc1NC(=O)Nc1cccc(-c2ccc(N3CCCC3)nn2)c1
InChIInChI=1S/C22H22ClN5O/c1-15-7-8-17(23)14-20(15)25-22(29)24-18-6-4-5-16(13-18)19-9-10-21(27-26-19)28-11-2-3-12-28/h4-10,13-14H,2-3,11-12H2,1H3,(H2,24,25,29)
InChIKeySYYWBNIFRUVSNZ-UHFFFAOYSA-N
MW407.91 g/mol
LogP5.35
Rot. Bonds4

About 1-(5-chloro-2-methylphenyl)-3-[3-(6-pyrrolidin-1-ylpyridazin-3-yl)phenyl]urea

1-(5-chloro-2-methylphenyl)-3-[3-(6-pyrrolidin-1-ylpyridazin-3-yl)phenyl]urea (PubChem CID 43991715) has the molecular formula C22H22ClN5O and a molecular weight of 407.91 g/mol. Its IUPAC name is 1-(5-chloro-2-methylphenyl)-3-[3-(6-pyrrolidin-1-ylpyridazin-3-yl)phenyl]urea.

Molecular Properties

Compound Name1-(5-chloro-2-methylphenyl)-3-[3-(6-pyrrolidin-1-ylpyridazin-3-yl)phenyl]urea
PubChem CID43991715
Molecular FormulaC22H22ClN5O
Molecular Weight407.91 g/mol
Exact Mass407.15
IUPAC Name1-(5-chloro-2-methylphenyl)-3-[3-(6-pyrrolidin-1-ylpyridazin-3-yl)phenyl]urea
SMILESCc1ccc(Cl)cc1NC(=O)Nc1cccc(-c2ccc(N3CCCC3)nn2)c1
InChIInChI=1S/C22H22ClN5O/c1-15-7-8-17(23)14-20(15)25-22(29)24-18-6-4-5-16(13-18)19-9-10-21(27-26-19)28-11-2-3-12-28/h4-10,13-14H,2-3,11-12H2,1H3,(H2,24,25,29)
InChIKeySYYWBNIFRUVSNZ-UHFFFAOYSA-N
XLogP5.35
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.91
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-3-(5-chloro-2-methylphenyl)urea
CID 43991445
1-(5-chloro-2-methylphenyl)-3-[3-(6-piperidin-1-ylpyridazin-3-yl)phenyl]urea
CID 43991851
1-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-3-(2,5-dichlorophenyl)urea
CID 43991454
1-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-3-(2,5-dimethylphenyl)urea
CID 43991451
1-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-3-(3-chloro-2-methylphenyl)urea
CID 43991436
1-(3-chloro-2-methylphenyl)-3-[3-(6-piperidin-1-ylpyridazin-3-yl)phenyl]urea
CID 43991842
1-(2,5-difluorophenyl)-3-[3-(6-pyrrolidin-1-ylpyridazin-3-yl)phenyl]urea
CID 43991730
1-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-3-phenylurea
CID 43991408
1-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-3-(3,4-difluorophenyl)urea
CID 43991412
1-(2,4-dichlorophenyl)-3-[3-[6-(4-methylpiperidin-1-yl)pyridazin-3-yl]phenyl]urea
CID 43991595
1-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-3-(4-propan-2-ylphenyl)urea
CID 43991446
1-(2-methoxyphenyl)-3-[3-(6-piperidin-1-ylpyridazin-3-yl)phenyl]urea
CID 43991819

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methylphenyl)-3-[3-(6-pyrrolidin-1-ylpyridazin-3-yl)phenyl]urea?
The IUPAC name of 1-(5-chloro-2-methylphenyl)-3-[3-(6-pyrrolidin-1-ylpyridazin-3-yl)phenyl]urea (CID 43991715) is 1-(5-chloro-2-methylphenyl)-3-[3-(6-pyrrolidin-1-ylpyridazin-3-yl)phenyl]urea.
What is the SMILES notation for 1-(5-chloro-2-methylphenyl)-3-[3-(6-pyrrolidin-1-ylpyridazin-3-yl)phenyl]urea?
The canonical SMILES for 1-(5-chloro-2-methylphenyl)-3-[3-(6-pyrrolidin-1-ylpyridazin-3-yl)phenyl]urea is Cc1ccc(Cl)cc1NC(=O)Nc1cccc(-c2ccc(N3CCCC3)nn2)c1.
What is the InChIKey of 1-(5-chloro-2-methylphenyl)-3-[3-(6-pyrrolidin-1-ylpyridazin-3-yl)phenyl]urea?
The InChIKey is SYYWBNIFRUVSNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN5O/c1-15-7-8-17(23)14-20(15)25-22(29)24-18-6-4-5-16(13-18)19-9-10-21(27-26-19)28-11-2-3-12-28/h4-10,13-14H,2-3,11-12H2,1H3,(H2,24,25,29).
What are the key properties of 1-(5-chloro-2-methylphenyl)-3-[3-(6-pyrrolidin-1-ylpyridazin-3-yl)phenyl]urea?
1-(5-chloro-2-methylphenyl)-3-[3-(6-pyrrolidin-1-ylpyridazin-3-yl)phenyl]urea has a molecular weight of 407.91 g/mol, XLogP of 5.35, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-methylphenyl)-3-[3-(6-pyrrolidin-1-ylpyridazin-3-yl)phenyl]urea is sourced from PubChem (CID 43991715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).