1-[3-(6-chloro-1H-benzimidazol-2-yl)propyl]-3-[(6-pyrazol-1-ylpyridazin-3-yl)amino]urea

C18H18ClN9O — CID 166325049

IUPAC1-[3-(6-chloro-1H-benzimidazol-2-yl)propyl]-3-[(6-pyrazol-1-ylpyridazin-3-yl)amino]urea
SMILESO=C(NCCCc1nc2ccc(Cl)cc2[nH]1)NNc1ccc(-n2cccn2)nn1
InChIInChI=1S/C18H18ClN9O/c19-12-4-5-13-14(11-12)23-15(22-13)3-1-8-20-18(29)27-25-16-6-7-17(26-24-16)28-10-2-9-21-28/h2,4-7,9-11H,1,3,8H2,(H,22,23)(H,24,25)(H2,20,27,29)
InChIKeyRDVQSUJJAHRDFO-UHFFFAOYSA-N
MW411.86 g/mol
LogP2.45
Rot. Bonds7

About 1-[3-(6-chloro-1H-benzimidazol-2-yl)propyl]-3-[(6-pyrazol-1-ylpyridazin-3-yl)amino]urea

1-[3-(6-chloro-1H-benzimidazol-2-yl)propyl]-3-[(6-pyrazol-1-ylpyridazin-3-yl)amino]urea (PubChem CID 166325049) has the molecular formula C18H18ClN9O and a molecular weight of 411.86 g/mol. Its IUPAC name is 1-[3-(6-chloro-1H-benzimidazol-2-yl)propyl]-3-[(6-pyrazol-1-ylpyridazin-3-yl)amino]urea.

Molecular Properties

Compound Name1-[3-(6-chloro-1H-benzimidazol-2-yl)propyl]-3-[(6-pyrazol-1-ylpyridazin-3-yl)amino]urea
PubChem CID166325049
Molecular FormulaC18H18ClN9O
Molecular Weight411.86 g/mol
Exact Mass411.13
IUPAC Name1-[3-(6-chloro-1H-benzimidazol-2-yl)propyl]-3-[(6-pyrazol-1-ylpyridazin-3-yl)amino]urea
SMILESO=C(NCCCc1nc2ccc(Cl)cc2[nH]1)NNc1ccc(-n2cccn2)nn1
InChIInChI=1S/C18H18ClN9O/c19-12-4-5-13-14(11-12)23-15(22-13)3-1-8-20-18(29)27-25-16-6-7-17(26-24-16)28-10-2-9-21-28/h2,4-7,9-11H,1,3,8H2,(H,22,23)(H,24,25)(H2,20,27,29)
InChIKeyRDVQSUJJAHRDFO-UHFFFAOYSA-N
XLogP2.45
TPSA125.44 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.86
LogP ≤ 52.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[3-(6-chloro-1H-benzimidazol-2-yl)propyl]-3-[(6-pyrazol-1-ylpyridazin-3-yl)amino]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[3-(6-chloro-1H-benzimidazol-2-yl)propyl]-3-[(6-pyrazol-1-ylpyridazin-3-yl)amino]urea?
The IUPAC name of 1-[3-(6-chloro-1H-benzimidazol-2-yl)propyl]-3-[(6-pyrazol-1-ylpyridazin-3-yl)amino]urea (CID 166325049) is 1-[3-(6-chloro-1H-benzimidazol-2-yl)propyl]-3-[(6-pyrazol-1-ylpyridazin-3-yl)amino]urea.
What is the SMILES notation for 1-[3-(6-chloro-1H-benzimidazol-2-yl)propyl]-3-[(6-pyrazol-1-ylpyridazin-3-yl)amino]urea?
The canonical SMILES for 1-[3-(6-chloro-1H-benzimidazol-2-yl)propyl]-3-[(6-pyrazol-1-ylpyridazin-3-yl)amino]urea is O=C(NCCCc1nc2ccc(Cl)cc2[nH]1)NNc1ccc(-n2cccn2)nn1.
What is the InChIKey of 1-[3-(6-chloro-1H-benzimidazol-2-yl)propyl]-3-[(6-pyrazol-1-ylpyridazin-3-yl)amino]urea?
The InChIKey is RDVQSUJJAHRDFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN9O/c19-12-4-5-13-14(11-12)23-15(22-13)3-1-8-20-18(29)27-25-16-6-7-17(26-24-16)28-10-2-9-21-28/h2,4-7,9-11H,1,3,8H2,(H,22,23)(H,24,25)(H2,20,27,29).
What are the key properties of 1-[3-(6-chloro-1H-benzimidazol-2-yl)propyl]-3-[(6-pyrazol-1-ylpyridazin-3-yl)amino]urea?
1-[3-(6-chloro-1H-benzimidazol-2-yl)propyl]-3-[(6-pyrazol-1-ylpyridazin-3-yl)amino]urea has a molecular weight of 411.86 g/mol, XLogP of 2.45, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(6-chloro-1H-benzimidazol-2-yl)propyl]-3-[(6-pyrazol-1-ylpyridazin-3-yl)amino]urea is sourced from PubChem (CID 166325049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).