ethyl 3-[(3-sulfanylidenecyclohexa-1,5-dien-1-yl)amino]-1H-pyrazole-5-carboxylate

C12H13N3O2S — CID 87707238

IUPACethyl 3-[(3-sulfanylidenecyclohexa-1,5-dien-1-yl)amino]-1H-pyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(NC2=CC(=S)CC=C2)n[nH]1
InChIInChI=1S/C12H13N3O2S/c1-2-17-12(16)10-7-11(15-14-10)13-8-4-3-5-9(18)6-8/h3-4,6-7H,2,5H2,1H3,(H2,13,14,15)
InChIKeyROKDPGJHRLNZLL-UHFFFAOYSA-N
MW263.32 g/mol
LogP2.21
Rot. Bonds4

About ethyl 3-[(3-sulfanylidenecyclohexa-1,5-dien-1-yl)amino]-1H-pyrazole-5-carboxylate

ethyl 3-[(3-sulfanylidenecyclohexa-1,5-dien-1-yl)amino]-1H-pyrazole-5-carboxylate (PubChem CID 87707238) has the molecular formula C12H13N3O2S and a molecular weight of 263.32 g/mol. Its IUPAC name is ethyl 3-[(3-sulfanylidenecyclohexa-1,5-dien-1-yl)amino]-1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(3-sulfanylidenecyclohexa-1,5-dien-1-yl)amino]-1H-pyrazole-5-carboxylate
PubChem CID87707238
Molecular FormulaC12H13N3O2S
Molecular Weight263.32 g/mol
Exact Mass263.07
IUPAC Nameethyl 3-[(3-sulfanylidenecyclohexa-1,5-dien-1-yl)amino]-1H-pyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(NC2=CC(=S)CC=C2)n[nH]1
InChIInChI=1S/C12H13N3O2S/c1-2-17-12(16)10-7-11(15-14-10)13-8-4-3-5-9(18)6-8/h3-4,6-7H,2,5H2,1H3,(H2,13,14,15)
InChIKeyROKDPGJHRLNZLL-UHFFFAOYSA-N
XLogP2.21
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(3-sulfanylidenecyclohexa-1,5-dien-1-yl)amino]-1H-pyrazole-5-carboxylate?
The IUPAC name of ethyl 3-[(3-sulfanylidenecyclohexa-1,5-dien-1-yl)amino]-1H-pyrazole-5-carboxylate (CID 87707238) is ethyl 3-[(3-sulfanylidenecyclohexa-1,5-dien-1-yl)amino]-1H-pyrazole-5-carboxylate.
What is the SMILES notation for ethyl 3-[(3-sulfanylidenecyclohexa-1,5-dien-1-yl)amino]-1H-pyrazole-5-carboxylate?
The canonical SMILES for ethyl 3-[(3-sulfanylidenecyclohexa-1,5-dien-1-yl)amino]-1H-pyrazole-5-carboxylate is CCOC(=O)c1cc(NC2=CC(=S)CC=C2)n[nH]1.
What is the InChIKey of ethyl 3-[(3-sulfanylidenecyclohexa-1,5-dien-1-yl)amino]-1H-pyrazole-5-carboxylate?
The InChIKey is ROKDPGJHRLNZLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2S/c1-2-17-12(16)10-7-11(15-14-10)13-8-4-3-5-9(18)6-8/h3-4,6-7H,2,5H2,1H3,(H2,13,14,15).
What are the key properties of ethyl 3-[(3-sulfanylidenecyclohexa-1,5-dien-1-yl)amino]-1H-pyrazole-5-carboxylate?
ethyl 3-[(3-sulfanylidenecyclohexa-1,5-dien-1-yl)amino]-1H-pyrazole-5-carboxylate has a molecular weight of 263.32 g/mol, XLogP of 2.21, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(3-sulfanylidenecyclohexa-1,5-dien-1-yl)amino]-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 87707238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).