N-(4-chlorophenyl)-4-(3-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,4-diazepane-1-carboxamide

C20H22ClN7O — CID 134801310

IUPACN-(4-chlorophenyl)-4-(3-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,4-diazepane-1-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1)N1CCCN(c2ccc3nnc(C4CC4)n3n2)CC1
InChIInChI=1S/C20H22ClN7O/c21-15-4-6-16(7-5-15)22-20(29)27-11-1-10-26(12-13-27)18-9-8-17-23-24-19(14-2-3-14)28(17)25-18/h4-9,14H,1-3,10-13H2,(H,22,29)
InChIKeyMNWIDWRQGVLNET-UHFFFAOYSA-N
MW411.90 g/mol
LogP3.40
Rot. Bonds3

About N-(4-chlorophenyl)-4-(3-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,4-diazepane-1-carboxamide

N-(4-chlorophenyl)-4-(3-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,4-diazepane-1-carboxamide (PubChem CID 134801310) has the molecular formula C20H22ClN7O and a molecular weight of 411.90 g/mol. Its IUPAC name is N-(4-chlorophenyl)-4-(3-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-4-(3-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,4-diazepane-1-carboxamide
PubChem CID134801310
Molecular FormulaC20H22ClN7O
Molecular Weight411.90 g/mol
Exact Mass411.16
IUPAC NameN-(4-chlorophenyl)-4-(3-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,4-diazepane-1-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1)N1CCCN(c2ccc3nnc(C4CC4)n3n2)CC1
InChIInChI=1S/C20H22ClN7O/c21-15-4-6-16(7-5-15)22-20(29)27-11-1-10-26(12-13-27)18-9-8-17-23-24-19(14-2-3-14)28(17)25-18/h4-9,14H,1-3,10-13H2,(H,22,29)
InChIKeyMNWIDWRQGVLNET-UHFFFAOYSA-N
XLogP3.40
TPSA78.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.90
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-(4-chlorophenyl)-4-(3-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,4-diazepane-1-carboxamide with MolForge

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

Launch Full Analysis

Related Compounds

2-(3-chlorophenyl)-1-[4-(3-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,4-diazepan-1-yl]ethanone
CID 134802926
N-phenyl-4-(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,4-diazepane-1-carboxamide
CID 138988698
N-(4-chlorophenyl)-4-[6-(4-methylpiperidin-1-yl)pyridazin-3-yl]piperazine-1-carboxamide
CID 122336002
[4-[6-(azetidin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]piperidin-1-yl]-cyclopent-3-en-1-ylmethanone
CID 126912586
N-(4-chlorophenyl)-4-(6-pyrrol-1-ylpyridazin-3-yl)piperazine-1-carboxamide
CID 122341455
1-(4-chlorophenyl)-3-[1-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-3-yl]urea
CID 134802292
N-(4-chlorophenyl)-4-[6-(diethylamino)pyridazin-3-yl]piperazine-1-carboxamide
CID 122335421
cyclopropyl-[4-(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,4-diazepan-1-yl]methanone
CID 139027436
[1-(3-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]-(4,4-difluoropiperidin-1-yl)methanone
CID 155974609
cyclopentyl-[4-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,4-diazepan-1-yl]methanone
CID 134802545
N-(4-chlorophenyl)-4-(6-chloro-2-pyridinyl)piperazine-1-carboxamide
CID 3787929
N-(4-methylphenyl)-4-(6-pyrrolidin-1-ylpyridazin-3-yl)piperazine-1-carboxamide
CID 122334278

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-4-(3-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,4-diazepane-1-carboxamide?
The IUPAC name of N-(4-chlorophenyl)-4-(3-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,4-diazepane-1-carboxamide (CID 134801310) is N-(4-chlorophenyl)-4-(3-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-(4-chlorophenyl)-4-(3-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-(4-chlorophenyl)-4-(3-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,4-diazepane-1-carboxamide is O=C(Nc1ccc(Cl)cc1)N1CCCN(c2ccc3nnc(C4CC4)n3n2)CC1.
What is the InChIKey of N-(4-chlorophenyl)-4-(3-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,4-diazepane-1-carboxamide?
The InChIKey is MNWIDWRQGVLNET-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN7O/c21-15-4-6-16(7-5-15)22-20(29)27-11-1-10-26(12-13-27)18-9-8-17-23-24-19(14-2-3-14)28(17)25-18/h4-9,14H,1-3,10-13H2,(H,22,29).
What are the key properties of N-(4-chlorophenyl)-4-(3-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,4-diazepane-1-carboxamide?
N-(4-chlorophenyl)-4-(3-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,4-diazepane-1-carboxamide has a molecular weight of 411.90 g/mol, XLogP of 3.40, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-4-(3-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 134801310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).