3-(benzylcarbamoylamino)-N-prop-2-enyl-1H-thieno[3,2-c]pyrazole-5-carboxamide

C17H17N5O2S — CID 11846196

IUPAC3-(benzylcarbamoylamino)-N-prop-2-enyl-1H-thieno[3,2-c]pyrazole-5-carboxamide
SMILESC=CCNC(=O)c1cc2[nH]nc(NC(=O)NCc3ccccc3)c2s1
InChIInChI=1S/C17H17N5O2S/c1-2-8-18-16(23)13-9-12-14(25-13)15(22-21-12)20-17(24)19-10-11-6-4-3-5-7-11/h2-7,9H,1,8,10H2,(H,18,23)(H3,19,20,21,22,24)
InChIKeyIPKSFWJSBYPGTQ-UHFFFAOYSA-N
MW355.42 g/mol
LogP2.86
Rot. Bonds6

About 3-(benzylcarbamoylamino)-N-prop-2-enyl-1H-thieno[3,2-c]pyrazole-5-carboxamide

3-(benzylcarbamoylamino)-N-prop-2-enyl-1H-thieno[3,2-c]pyrazole-5-carboxamide (PubChem CID 11846196) has the molecular formula C17H17N5O2S and a molecular weight of 355.42 g/mol. Its IUPAC name is 3-(benzylcarbamoylamino)-N-prop-2-enyl-1H-thieno[3,2-c]pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(benzylcarbamoylamino)-N-prop-2-enyl-1H-thieno[3,2-c]pyrazole-5-carboxamide
PubChem CID11846196
Molecular FormulaC17H17N5O2S
Molecular Weight355.42 g/mol
Exact Mass355.11
IUPAC Name3-(benzylcarbamoylamino)-N-prop-2-enyl-1H-thieno[3,2-c]pyrazole-5-carboxamide
SMILESC=CCNC(=O)c1cc2[nH]nc(NC(=O)NCc3ccccc3)c2s1
InChIInChI=1S/C17H17N5O2S/c1-2-8-18-16(23)13-9-12-14(25-13)15(22-21-12)20-17(24)19-10-11-6-4-3-5-7-11/h2-7,9H,1,8,10H2,(H,18,23)(H3,19,20,21,22,24)
InChIKeyIPKSFWJSBYPGTQ-UHFFFAOYSA-N
XLogP2.86
TPSA98.91 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 52.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(benzylcarbamoylamino)-N-prop-2-enyl-1H-thieno[3,2-c]pyrazole-5-carboxamide?
The IUPAC name of 3-(benzylcarbamoylamino)-N-prop-2-enyl-1H-thieno[3,2-c]pyrazole-5-carboxamide (CID 11846196) is 3-(benzylcarbamoylamino)-N-prop-2-enyl-1H-thieno[3,2-c]pyrazole-5-carboxamide.
What is the SMILES notation for 3-(benzylcarbamoylamino)-N-prop-2-enyl-1H-thieno[3,2-c]pyrazole-5-carboxamide?
The canonical SMILES for 3-(benzylcarbamoylamino)-N-prop-2-enyl-1H-thieno[3,2-c]pyrazole-5-carboxamide is C=CCNC(=O)c1cc2[nH]nc(NC(=O)NCc3ccccc3)c2s1.
What is the InChIKey of 3-(benzylcarbamoylamino)-N-prop-2-enyl-1H-thieno[3,2-c]pyrazole-5-carboxamide?
The InChIKey is IPKSFWJSBYPGTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O2S/c1-2-8-18-16(23)13-9-12-14(25-13)15(22-21-12)20-17(24)19-10-11-6-4-3-5-7-11/h2-7,9H,1,8,10H2,(H,18,23)(H3,19,20,21,22,24).
What are the key properties of 3-(benzylcarbamoylamino)-N-prop-2-enyl-1H-thieno[3,2-c]pyrazole-5-carboxamide?
3-(benzylcarbamoylamino)-N-prop-2-enyl-1H-thieno[3,2-c]pyrazole-5-carboxamide has a molecular weight of 355.42 g/mol, XLogP of 2.86, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzylcarbamoylamino)-N-prop-2-enyl-1H-thieno[3,2-c]pyrazole-5-carboxamide is sourced from PubChem (CID 11846196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).