methyl 2-[[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]pyrazol-1-yl]methyl]benzoate

C14H17N3O3S — CID 126837457

IUPACmethyl 2-[[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]pyrazol-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccccc1Cn1cc(N=S(C)(C)=O)cn1
InChIInChI=1S/C14H17N3O3S/c1-20-14(18)13-7-5-4-6-11(13)9-17-10-12(8-15-17)16-21(2,3)19/h4-8,10H,9H2,1-3H3
InChIKeyXXRWFOHNFREJKU-UHFFFAOYSA-N
MW307.38 g/mol
LogP2.08
Rot. Bonds4

About methyl 2-[[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]pyrazol-1-yl]methyl]benzoate

methyl 2-[[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]pyrazol-1-yl]methyl]benzoate (PubChem CID 126837457) has the molecular formula C14H17N3O3S and a molecular weight of 307.38 g/mol. Its IUPAC name is methyl 2-[[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]pyrazol-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]pyrazol-1-yl]methyl]benzoate
PubChem CID126837457
Molecular FormulaC14H17N3O3S
Molecular Weight307.38 g/mol
Exact Mass307.10
IUPAC Namemethyl 2-[[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]pyrazol-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccccc1Cn1cc(N=S(C)(C)=O)cn1
InChIInChI=1S/C14H17N3O3S/c1-20-14(18)13-7-5-4-6-11(13)9-17-10-12(8-15-17)16-21(2,3)19/h4-8,10H,9H2,1-3H3
InChIKeyXXRWFOHNFREJKU-UHFFFAOYSA-N
XLogP2.08
TPSA73.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]pyrazol-1-yl]methyl]benzoate with MolForge

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Related Compounds

methyl 2-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]benzoate
CID 82970137
dimethyl-[1-[[2-(2-methylpropyl)phenyl]methyl]pyrazol-4-yl]imino-oxo-λ6-sulfane
CID 166253641
methyl 2-[[4-[(2-chlorobenzoyl)amino]pyrazol-1-yl]methyl]benzoate
CID 19402203
methyl 2-[[4-[[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]pyrazol-1-yl]methyl]benzoate
CID 19344672
methyl 2-[[4-[(2,5-dimethylphenyl)carbamothioylamino]pyrazol-1-yl]methyl]benzoate
CID 19344659
methyl 2-[[4-[(5-chloro-2-methoxybenzoyl)amino]pyrazol-1-yl]methyl]benzoate
CID 19402411
methyl 2-[[4-(naphthalen-1-ylcarbamothioylamino)pyrazol-1-yl]methyl]benzoate
CID 19344638
methyl 2-[[2-(1-methylpyrazol-4-yl)ethylamino]methyl]benzoate
CID 80682018
methyl 2-[[4-[[2-(4-chlorophenoxy)acetyl]amino]pyrazol-1-yl]methyl]benzoate
CID 19400604
methyl 2-[[4-[[2-(4-bromopyrazol-1-yl)-2-methylpropanoyl]amino]pyrazol-1-yl]methyl]benzoate
CID 19402436
methyl 2-[(1-methylpyrazol-4-yl)sulfanylmethyl]benzoate
CID 82975981
methyl 2-[[4-[(2-ethoxyphenyl)carbamothioylamino]pyrazol-1-yl]methyl]benzoate
CID 19344655

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]pyrazol-1-yl]methyl]benzoate?
The IUPAC name of methyl 2-[[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]pyrazol-1-yl]methyl]benzoate (CID 126837457) is methyl 2-[[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]pyrazol-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 2-[[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]pyrazol-1-yl]methyl]benzoate?
The canonical SMILES for methyl 2-[[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]pyrazol-1-yl]methyl]benzoate is COC(=O)c1ccccc1Cn1cc(N=S(C)(C)=O)cn1.
What is the InChIKey of methyl 2-[[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]pyrazol-1-yl]methyl]benzoate?
The InChIKey is XXRWFOHNFREJKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3S/c1-20-14(18)13-7-5-4-6-11(13)9-17-10-12(8-15-17)16-21(2,3)19/h4-8,10H,9H2,1-3H3.
What are the key properties of methyl 2-[[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]pyrazol-1-yl]methyl]benzoate?
methyl 2-[[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]pyrazol-1-yl]methyl]benzoate has a molecular weight of 307.38 g/mol, XLogP of 2.08, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]pyrazol-1-yl]methyl]benzoate is sourced from PubChem (CID 126837457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).