methyl 5-[[4-[(5-phenyl-1H-pyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methyl]furan-2-carboxylate

C22H26N4O3 — CID 3302581

IUPACmethyl 5-[[4-[(5-phenyl-1H-pyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CN2CCCN(Cc3cn[nH]c3-c3ccccc3)CC2)o1
InChIInChI=1S/C22H26N4O3/c1-28-22(27)20-9-8-19(29-20)16-26-11-5-10-25(12-13-26)15-18-14-23-24-21(18)17-6-3-2-4-7-17/h2-4,6-9,14H,5,10-13,15-16H2,1H3,(H,23,24)
InChIKeyYGQLMDZNMFYHCF-UHFFFAOYSA-N
MW394.48 g/mol
LogP3.16
Rot. Bonds6

About methyl 5-[[4-[(5-phenyl-1H-pyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methyl]furan-2-carboxylate

methyl 5-[[4-[(5-phenyl-1H-pyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methyl]furan-2-carboxylate (PubChem CID 3302581) has the molecular formula C22H26N4O3 and a molecular weight of 394.48 g/mol. Its IUPAC name is methyl 5-[[4-[(5-phenyl-1H-pyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[4-[(5-phenyl-1H-pyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methyl]furan-2-carboxylate
PubChem CID3302581
Molecular FormulaC22H26N4O3
Molecular Weight394.48 g/mol
Exact Mass394.20
IUPAC Namemethyl 5-[[4-[(5-phenyl-1H-pyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CN2CCCN(Cc3cn[nH]c3-c3ccccc3)CC2)o1
InChIInChI=1S/C22H26N4O3/c1-28-22(27)20-9-8-19(29-20)16-26-11-5-10-25(12-13-26)15-18-14-23-24-21(18)17-6-3-2-4-7-17/h2-4,6-9,14H,5,10-13,15-16H2,1H3,(H,23,24)
InChIKeyYGQLMDZNMFYHCF-UHFFFAOYSA-N
XLogP3.16
TPSA74.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 5-[[4-[(5-phenyl-1H-pyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methyl]furan-2-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

methyl 5-[[4-[(5-methoxycarbonylfuran-2-yl)methyl]piperazin-1-yl]methyl]furan-2-carboxylate
CID 652979
methyl 5-[[4-(1H-pyrazol-5-ylmethyl)-1,4-diazepan-1-yl]methyl]furan-2-carboxylate
CID 3868569
methyl 5-[[4-(2-benzamido-2-hydroxyacetyl)-1,4-diazepan-1-yl]methyl]furan-2-carboxylate
CID 3868570
methyl 5-[[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]methyl]furan-2-carboxylate
CID 9436318
methyl 5-[[4-[2-(benzenecarbonothioylsulfanyl)acetyl]-1,4-diazepan-1-yl]methyl]furan-2-carboxylate
CID 3705038
methyl 5-[[4-(1-methylpyrrolidine-2-carbonyl)-1,4-diazepan-1-yl]methyl]furan-2-carboxylate
CID 3345183
2,2-dimethyl-N-[[(3R)-1-[(5-phenyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl]methyl]propanamide
CID 95193385
4-[(4-methoxyphenyl)methyl]-1-[(5-phenyl-1H-pyrazol-4-yl)methyl]-1,4-diazepan-5-one
CID 26352505
methyl 5-[[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]furan-2-carboxylate
CID 8689991
methyl 4-[[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methyl]-1H-pyrazole-5-carboxylate
CID 56895705
(2S)-N-(2-methoxyphenyl)-6-[(5-phenyl-1H-pyrazol-4-yl)methyl]-6-azaspiro[2.5]octane-2-carboxamide
CID 42421030
methyl 5-[[4-[(2-ethoxycarbonylphenyl)carbamoyl]-1,4-diazepan-1-yl]methyl]furan-2-carboxylate
CID 3750382

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[4-[(5-phenyl-1H-pyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[[4-[(5-phenyl-1H-pyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methyl]furan-2-carboxylate (CID 3302581) is methyl 5-[[4-[(5-phenyl-1H-pyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[[4-[(5-phenyl-1H-pyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[[4-[(5-phenyl-1H-pyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methyl]furan-2-carboxylate is COC(=O)c1ccc(CN2CCCN(Cc3cn[nH]c3-c3ccccc3)CC2)o1.
What is the InChIKey of methyl 5-[[4-[(5-phenyl-1H-pyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methyl]furan-2-carboxylate?
The InChIKey is YGQLMDZNMFYHCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O3/c1-28-22(27)20-9-8-19(29-20)16-26-11-5-10-25(12-13-26)15-18-14-23-24-21(18)17-6-3-2-4-7-17/h2-4,6-9,14H,5,10-13,15-16H2,1H3,(H,23,24).
What are the key properties of methyl 5-[[4-[(5-phenyl-1H-pyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methyl]furan-2-carboxylate?
methyl 5-[[4-[(5-phenyl-1H-pyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methyl]furan-2-carboxylate has a molecular weight of 394.48 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[4-[(5-phenyl-1H-pyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methyl]furan-2-carboxylate is sourced from PubChem (CID 3302581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).