methyl 1-[4-[(carbamothioylhydrazinylidene)methyl]phenyl]pyrazole-3-carboxylate

C13H13N5O2S — CID 168536064

IUPACmethyl 1-[4-[(carbamothioylhydrazinylidene)methyl]phenyl]pyrazole-3-carboxylate
SMILESCOC(=O)c1ccn(-c2ccc(C=NNC(N)=S)cc2)n1
InChIInChI=1S/C13H13N5O2S/c1-20-12(19)11-6-7-18(17-11)10-4-2-9(3-5-10)8-15-16-13(14)21/h2-8H,1H3,(H3,14,16,21)
InChIKeyQVTOPYMPBMCHNS-UHFFFAOYSA-N
MW303.35 g/mol
LogP0.83
Rot. Bonds4

About methyl 1-[4-[(carbamothioylhydrazinylidene)methyl]phenyl]pyrazole-3-carboxylate

methyl 1-[4-[(carbamothioylhydrazinylidene)methyl]phenyl]pyrazole-3-carboxylate (PubChem CID 168536064) has the molecular formula C13H13N5O2S and a molecular weight of 303.35 g/mol. Its IUPAC name is methyl 1-[4-[(carbamothioylhydrazinylidene)methyl]phenyl]pyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[4-[(carbamothioylhydrazinylidene)methyl]phenyl]pyrazole-3-carboxylate
PubChem CID168536064
Molecular FormulaC13H13N5O2S
Molecular Weight303.35 g/mol
Exact Mass303.08
IUPAC Namemethyl 1-[4-[(carbamothioylhydrazinylidene)methyl]phenyl]pyrazole-3-carboxylate
SMILESCOC(=O)c1ccn(-c2ccc(C=NNC(N)=S)cc2)n1
InChIInChI=1S/C13H13N5O2S/c1-20-12(19)11-6-7-18(17-11)10-4-2-9(3-5-10)8-15-16-13(14)21/h2-8H,1H3,(H3,14,16,21)
InChIKeyQVTOPYMPBMCHNS-UHFFFAOYSA-N
XLogP0.83
TPSA94.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.35
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[4-[(carbamothioylhydrazinylidene)methyl]phenyl]pyrazole-3-carboxylate?
The IUPAC name of methyl 1-[4-[(carbamothioylhydrazinylidene)methyl]phenyl]pyrazole-3-carboxylate (CID 168536064) is methyl 1-[4-[(carbamothioylhydrazinylidene)methyl]phenyl]pyrazole-3-carboxylate.
What is the SMILES notation for methyl 1-[4-[(carbamothioylhydrazinylidene)methyl]phenyl]pyrazole-3-carboxylate?
The canonical SMILES for methyl 1-[4-[(carbamothioylhydrazinylidene)methyl]phenyl]pyrazole-3-carboxylate is COC(=O)c1ccn(-c2ccc(C=NNC(N)=S)cc2)n1.
What is the InChIKey of methyl 1-[4-[(carbamothioylhydrazinylidene)methyl]phenyl]pyrazole-3-carboxylate?
The InChIKey is QVTOPYMPBMCHNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O2S/c1-20-12(19)11-6-7-18(17-11)10-4-2-9(3-5-10)8-15-16-13(14)21/h2-8H,1H3,(H3,14,16,21).
What are the key properties of methyl 1-[4-[(carbamothioylhydrazinylidene)methyl]phenyl]pyrazole-3-carboxylate?
methyl 1-[4-[(carbamothioylhydrazinylidene)methyl]phenyl]pyrazole-3-carboxylate has a molecular weight of 303.35 g/mol, XLogP of 0.83, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[4-[(carbamothioylhydrazinylidene)methyl]phenyl]pyrazole-3-carboxylate is sourced from PubChem (CID 168536064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).