tert-butyl 4-[1-[(2-chlorophenoxy)methyl]pyrazole-3-carbonyl]-1,4-diazepane-1-carboxylate

C21H27ClN4O4 — CID 95752610

IUPACtert-butyl 4-[1-[(2-chlorophenoxy)methyl]pyrazole-3-carbonyl]-1,4-diazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCN(C(=O)c2ccn(COc3ccccc3Cl)n2)CC1
InChIInChI=1S/C21H27ClN4O4/c1-21(2,3)30-20(28)25-11-6-10-24(13-14-25)19(27)17-9-12-26(23-17)15-29-18-8-5-4-7-16(18)22/h4-5,7-9,12H,6,10-11,13-15H2,1-3H3
InChIKeyQQFGHNWQUNLBNG-UHFFFAOYSA-N
MW434.92 g/mol
LogP3.66
Rot. Bonds4

About tert-butyl 4-[1-[(2-chlorophenoxy)methyl]pyrazole-3-carbonyl]-1,4-diazepane-1-carboxylate

tert-butyl 4-[1-[(2-chlorophenoxy)methyl]pyrazole-3-carbonyl]-1,4-diazepane-1-carboxylate (PubChem CID 95752610) has the molecular formula C21H27ClN4O4 and a molecular weight of 434.92 g/mol. Its IUPAC name is tert-butyl 4-[1-[(2-chlorophenoxy)methyl]pyrazole-3-carbonyl]-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-[(2-chlorophenoxy)methyl]pyrazole-3-carbonyl]-1,4-diazepane-1-carboxylate
PubChem CID95752610
Molecular FormulaC21H27ClN4O4
Molecular Weight434.92 g/mol
Exact Mass434.17
IUPAC Nametert-butyl 4-[1-[(2-chlorophenoxy)methyl]pyrazole-3-carbonyl]-1,4-diazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCN(C(=O)c2ccn(COc3ccccc3Cl)n2)CC1
InChIInChI=1S/C21H27ClN4O4/c1-21(2,3)30-20(28)25-11-6-10-24(13-14-25)19(27)17-9-12-26(23-17)15-29-18-8-5-4-7-16(18)22/h4-5,7-9,12H,6,10-11,13-15H2,1-3H3
InChIKeyQQFGHNWQUNLBNG-UHFFFAOYSA-N
XLogP3.66
TPSA76.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.92
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[1-[(2-chlorophenoxy)methyl]pyrazole-3-carbonyl]-1,4-diazepane-1-carboxylate 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

[1-[(2-chlorophenoxy)methyl]pyrazol-3-yl]-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methanone
CID 19472452
[1-[(2-chlorophenoxy)methyl]pyrazol-3-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 91956656
[1-[(2-chlorophenoxy)methyl]pyrazol-3-yl]-imidazol-1-ylmethanone
CID 35528279
ethyl 4-[1-[(2-chloro-5-methylphenoxy)methyl]pyrazole-3-carbonyl]piperazine-1-carboxylate
CID 19472906
tert-butyl 4-[(2-chlorophenoxy)methyl]piperidine-1-carboxylate
CID 154662433
ethyl 4-[1-[(4-chloro-3-methylphenoxy)methyl]pyrazole-3-carbonyl]piperazine-1-carboxylate
CID 19472796
[1-[(4-bromophenoxy)methyl]pyrazol-3-yl]-pyrrolidin-1-ylmethanone
CID 35527935
tert-butyl 3-[(2-chlorophenoxy)methyl]pyrrolidine-1-carboxylate
CID 24902815
[1-[(4-bromo-2-chlorophenoxy)methyl]pyrazol-3-yl]-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone
CID 19472855
[1-[(4-chloro-3,5-dimethylphenoxy)methyl]pyrazol-3-yl]-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methanone
CID 19472896
4-chloro-1-[(2-chlorophenoxy)methyl]pyrazole-3-carboxylic acid
CID 19618765
tert-butyl 4-benzyl-1,4-diazepane-1-carboxylate;ethane
CID 170594815

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-[(2-chlorophenoxy)methyl]pyrazole-3-carbonyl]-1,4-diazepane-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-[(2-chlorophenoxy)methyl]pyrazole-3-carbonyl]-1,4-diazepane-1-carboxylate (CID 95752610) is tert-butyl 4-[1-[(2-chlorophenoxy)methyl]pyrazole-3-carbonyl]-1,4-diazepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-[(2-chlorophenoxy)methyl]pyrazole-3-carbonyl]-1,4-diazepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-[(2-chlorophenoxy)methyl]pyrazole-3-carbonyl]-1,4-diazepane-1-carboxylate is CC(C)(C)OC(=O)N1CCCN(C(=O)c2ccn(COc3ccccc3Cl)n2)CC1.
What is the InChIKey of tert-butyl 4-[1-[(2-chlorophenoxy)methyl]pyrazole-3-carbonyl]-1,4-diazepane-1-carboxylate?
The InChIKey is QQFGHNWQUNLBNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN4O4/c1-21(2,3)30-20(28)25-11-6-10-24(13-14-25)19(27)17-9-12-26(23-17)15-29-18-8-5-4-7-16(18)22/h4-5,7-9,12H,6,10-11,13-15H2,1-3H3.
What are the key properties of tert-butyl 4-[1-[(2-chlorophenoxy)methyl]pyrazole-3-carbonyl]-1,4-diazepane-1-carboxylate?
tert-butyl 4-[1-[(2-chlorophenoxy)methyl]pyrazole-3-carbonyl]-1,4-diazepane-1-carboxylate has a molecular weight of 434.92 g/mol, XLogP of 3.66, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-[(2-chlorophenoxy)methyl]pyrazole-3-carbonyl]-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 95752610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).