3-[2-(4-chloro-3-methylphenyl)cyclopropyl]-1-cyclopropyl-1-[(3S)-1-pyridazin-3-ylpyrrolidin-3-yl]urea

C22H26ClN5O — CID 165120025

IUPAC3-[2-(4-chloro-3-methylphenyl)cyclopropyl]-1-cyclopropyl-1-[(3S)-1-pyridazin-3-ylpyrrolidin-3-yl]urea
SMILESCc1cc(C2CC2NC(=O)N(C2CC2)[C@H]2CCN(c3cccnn3)C2)ccc1Cl
InChIInChI=1S/C22H26ClN5O/c1-14-11-15(4-7-19(14)23)18-12-20(18)25-22(29)28(16-5-6-16)17-8-10-27(13-17)21-3-2-9-24-26-21/h2-4,7,9,11,16-18,20H,5-6,8,10,12-13H2,1H3,(H,25,29)/t17-,18?,20?/m0/s1
InChIKeyNIEILXDCZKDKLV-ZJRDLVKKSA-N
MW411.94 g/mol
LogP3.75
Rot. Bonds5

About 3-[2-(4-chloro-3-methylphenyl)cyclopropyl]-1-cyclopropyl-1-[(3S)-1-pyridazin-3-ylpyrrolidin-3-yl]urea

3-[2-(4-chloro-3-methylphenyl)cyclopropyl]-1-cyclopropyl-1-[(3S)-1-pyridazin-3-ylpyrrolidin-3-yl]urea (PubChem CID 165120025) has the molecular formula C22H26ClN5O and a molecular weight of 411.94 g/mol. Its IUPAC name is 3-[2-(4-chloro-3-methylphenyl)cyclopropyl]-1-cyclopropyl-1-[(3S)-1-pyridazin-3-ylpyrrolidin-3-yl]urea.

Molecular Properties

Compound Name3-[2-(4-chloro-3-methylphenyl)cyclopropyl]-1-cyclopropyl-1-[(3S)-1-pyridazin-3-ylpyrrolidin-3-yl]urea
PubChem CID165120025
Molecular FormulaC22H26ClN5O
Molecular Weight411.94 g/mol
Exact Mass411.18
IUPAC Name3-[2-(4-chloro-3-methylphenyl)cyclopropyl]-1-cyclopropyl-1-[(3S)-1-pyridazin-3-ylpyrrolidin-3-yl]urea
SMILESCc1cc(C2CC2NC(=O)N(C2CC2)[C@H]2CCN(c3cccnn3)C2)ccc1Cl
InChIInChI=1S/C22H26ClN5O/c1-14-11-15(4-7-19(14)23)18-12-20(18)25-22(29)28(16-5-6-16)17-8-10-27(13-17)21-3-2-9-24-26-21/h2-4,7,9,11,16-18,20H,5-6,8,10,12-13H2,1H3,(H,25,29)/t17-,18?,20?/m0/s1
InChIKeyNIEILXDCZKDKLV-ZJRDLVKKSA-N
XLogP3.75
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.94
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-cyclopropyl-3-[(1R,2S)-2-(4-fluoro-3-methylphenyl)cyclopropyl]-1-[(3S)-1-pyridazin-3-ylpyrrolidin-3-yl]urea
CID 165119743
3-[(2S)-2-(4-chloro-2-fluoro-5-methylphenyl)cyclopropyl]-1-cyclopropyl-1-[(3S)-1-pyridazin-3-ylpyrrolidin-3-yl]urea
CID 165120101
3-[2-(4-chloro-3-fluorophenyl)cyclopropyl]-1-methyl-1-[(3R)-1-pyridazin-3-ylpiperidin-3-yl]urea
CID 165119629
3-[(1S,2R)-2-(3-bromo-4-methylphenyl)cyclopropyl]-1-methyl-1-[(3R)-1-pyridazin-3-ylpiperidin-3-yl]urea
CID 165119669
6-[(3R)-3-[[(1S,2R)-2-(4-chloro-3-methylphenyl)cyclopropyl]carbamoyl-methylamino]piperidin-1-yl]pyridazine-4-carboxylic acid
CID 165119757
3-[(1S,2R)-2-(4-chloro-2-fluoro-5-methylphenyl)cyclopropyl]-1-methyl-1-[(3R)-1-pyridazin-3-ylpiperidin-3-yl]urea
CID 165119891
3-[(1S,2R)-2-(3,4-difluorophenyl)cyclopropyl]-1-methyl-1-[(3R)-1-pyridazin-3-ylpiperidin-3-yl]urea
CID 165119594
3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]-1-methyl-1-[(3R)-1-pyridazin-3-ylpiperidin-3-yl]urea
CID 165119949
3-[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-1-methyl-1-(1-pyridazin-3-ylpiperidin-3-yl)urea
CID 136581356
3-[(4-chloro-2-fluoro-5-methylphenyl)methyl]-1-ethyl-1-[(3R)-1-pyridazin-3-ylpiperidin-3-yl]urea
CID 165119500
3-[(4-chloro-3-methylphenyl)methyl]-1-[(3R,4S)-4-methoxy-1-pyridazin-3-ylpiperidin-3-yl]-1-methylurea
CID 165119742
3-[(1S,2R)-2-(4-chloro-3-methylphenyl)cyclopropyl]-1-ethyl-1-[(3S)-1-[(3R)-oxolane-3-carbonyl]pyrrolidin-3-yl]urea
CID 165120122

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-chloro-3-methylphenyl)cyclopropyl]-1-cyclopropyl-1-[(3S)-1-pyridazin-3-ylpyrrolidin-3-yl]urea?
The IUPAC name of 3-[2-(4-chloro-3-methylphenyl)cyclopropyl]-1-cyclopropyl-1-[(3S)-1-pyridazin-3-ylpyrrolidin-3-yl]urea (CID 165120025) is 3-[2-(4-chloro-3-methylphenyl)cyclopropyl]-1-cyclopropyl-1-[(3S)-1-pyridazin-3-ylpyrrolidin-3-yl]urea.
What is the SMILES notation for 3-[2-(4-chloro-3-methylphenyl)cyclopropyl]-1-cyclopropyl-1-[(3S)-1-pyridazin-3-ylpyrrolidin-3-yl]urea?
The canonical SMILES for 3-[2-(4-chloro-3-methylphenyl)cyclopropyl]-1-cyclopropyl-1-[(3S)-1-pyridazin-3-ylpyrrolidin-3-yl]urea is Cc1cc(C2CC2NC(=O)N(C2CC2)[C@H]2CCN(c3cccnn3)C2)ccc1Cl.
What is the InChIKey of 3-[2-(4-chloro-3-methylphenyl)cyclopropyl]-1-cyclopropyl-1-[(3S)-1-pyridazin-3-ylpyrrolidin-3-yl]urea?
The InChIKey is NIEILXDCZKDKLV-ZJRDLVKKSA-N. The full InChI is InChI=1S/C22H26ClN5O/c1-14-11-15(4-7-19(14)23)18-12-20(18)25-22(29)28(16-5-6-16)17-8-10-27(13-17)21-3-2-9-24-26-21/h2-4,7,9,11,16-18,20H,5-6,8,10,12-13H2,1H3,(H,25,29)/t17-,18?,20?/m0/s1.
What are the key properties of 3-[2-(4-chloro-3-methylphenyl)cyclopropyl]-1-cyclopropyl-1-[(3S)-1-pyridazin-3-ylpyrrolidin-3-yl]urea?
3-[2-(4-chloro-3-methylphenyl)cyclopropyl]-1-cyclopropyl-1-[(3S)-1-pyridazin-3-ylpyrrolidin-3-yl]urea has a molecular weight of 411.94 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-chloro-3-methylphenyl)cyclopropyl]-1-cyclopropyl-1-[(3S)-1-pyridazin-3-ylpyrrolidin-3-yl]urea is sourced from PubChem (CID 165120025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).