methyl 5-[[4-(2-benzylsulfanylpropanoylamino)pyrazol-1-yl]methyl]furan-2-carboxylate

C20H21N3O4S — CID 3316572

IUPACmethyl 5-[[4-(2-benzylsulfanylpropanoylamino)pyrazol-1-yl]methyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(Cn2cc(NC(=O)C(C)SCc3ccccc3)cn2)o1
InChIInChI=1S/C20H21N3O4S/c1-14(28-13-15-6-4-3-5-7-15)19(24)22-16-10-21-23(11-16)12-17-8-9-18(27-17)20(25)26-2/h3-11,14H,12-13H2,1-2H3,(H,22,24)
InChIKeyDGECKDUICUQGNU-UHFFFAOYSA-N
MW399.47 g/mol
LogP3.57
Rot. Bonds8

About methyl 5-[[4-(2-benzylsulfanylpropanoylamino)pyrazol-1-yl]methyl]furan-2-carboxylate

methyl 5-[[4-(2-benzylsulfanylpropanoylamino)pyrazol-1-yl]methyl]furan-2-carboxylate (PubChem CID 3316572) has the molecular formula C20H21N3O4S and a molecular weight of 399.47 g/mol. Its IUPAC name is methyl 5-[[4-(2-benzylsulfanylpropanoylamino)pyrazol-1-yl]methyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[4-(2-benzylsulfanylpropanoylamino)pyrazol-1-yl]methyl]furan-2-carboxylate
PubChem CID3316572
Molecular FormulaC20H21N3O4S
Molecular Weight399.47 g/mol
Exact Mass399.13
IUPAC Namemethyl 5-[[4-(2-benzylsulfanylpropanoylamino)pyrazol-1-yl]methyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(Cn2cc(NC(=O)C(C)SCc3ccccc3)cn2)o1
InChIInChI=1S/C20H21N3O4S/c1-14(28-13-15-6-4-3-5-7-15)19(24)22-16-10-21-23(11-16)12-17-8-9-18(27-17)20(25)26-2/h3-11,14H,12-13H2,1-2H3,(H,22,24)
InChIKeyDGECKDUICUQGNU-UHFFFAOYSA-N
XLogP3.57
TPSA86.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 5-[[4-(2-benzylsulfanylpropanoylamino)pyrazol-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-[[(2R)-2-acetyloxy-2-phenylacetyl]amino]pyrazol-1-yl]methyl]furan-2-carboxylate
CID 74225855
methyl 5-[[4-[(5-methyl-2-phenyltriazole-4-carbonyl)amino]pyrazol-1-yl]methyl]furan-2-carboxylate
CID 3418419
methyl 5-[(4-bromopyrazol-1-yl)methyl]furan-2-carboxylate
CID 920228
methyl 5-[[4-[(4-methoxythiophene-3-carbonyl)amino]pyrazol-1-yl]methyl]furan-2-carboxylate
CID 3762041
methyl 5-[[4-[(2-chloro-3,4-dimethoxybenzoyl)amino]pyrazol-1-yl]methyl]furan-2-carboxylate
CID 3422017
methyl 5-[[4-[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)amino]pyrazol-1-yl]methyl]furan-2-carboxylate
CID 3418416
methyl 5-[[4-[(4-bromo-1-ethyl-3-methylpyrazole-5-carbonyl)amino]pyrazol-1-yl]methyl]furan-2-carboxylate
CID 3418415
N-(1-benzylpyrazol-4-yl)-2-bromo-3-methylbutanamide
CID 60934374
2-amino-N-(1-benzylpyrazol-4-yl)-3-methoxypropanamide
CID 81083334
methyl 5-[[(1-ethylpyrazol-4-yl)amino]methyl]furan-2-carboxylate
CID 43777055
methyl 5-[[4-(quinolin-8-ylsulfonylamino)pyrazol-1-yl]methyl]furan-2-carboxylate
CID 3819625
naphthalen-1-ylmethyl N-[1-[(5-acetylfuran-2-yl)methyl]pyrazol-4-yl]carbamate
CID 42645812

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[4-(2-benzylsulfanylpropanoylamino)pyrazol-1-yl]methyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[[4-(2-benzylsulfanylpropanoylamino)pyrazol-1-yl]methyl]furan-2-carboxylate (CID 3316572) is methyl 5-[[4-(2-benzylsulfanylpropanoylamino)pyrazol-1-yl]methyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[[4-(2-benzylsulfanylpropanoylamino)pyrazol-1-yl]methyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[[4-(2-benzylsulfanylpropanoylamino)pyrazol-1-yl]methyl]furan-2-carboxylate is COC(=O)c1ccc(Cn2cc(NC(=O)C(C)SCc3ccccc3)cn2)o1.
What is the InChIKey of methyl 5-[[4-(2-benzylsulfanylpropanoylamino)pyrazol-1-yl]methyl]furan-2-carboxylate?
The InChIKey is DGECKDUICUQGNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4S/c1-14(28-13-15-6-4-3-5-7-15)19(24)22-16-10-21-23(11-16)12-17-8-9-18(27-17)20(25)26-2/h3-11,14H,12-13H2,1-2H3,(H,22,24).
What are the key properties of methyl 5-[[4-(2-benzylsulfanylpropanoylamino)pyrazol-1-yl]methyl]furan-2-carboxylate?
methyl 5-[[4-(2-benzylsulfanylpropanoylamino)pyrazol-1-yl]methyl]furan-2-carboxylate has a molecular weight of 399.47 g/mol, XLogP of 3.57, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[4-(2-benzylsulfanylpropanoylamino)pyrazol-1-yl]methyl]furan-2-carboxylate is sourced from PubChem (CID 3316572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).