1-[3-(3-amino-4-cyano-1H-pyrazol-5-yl)propyl]-3-(1-thiophen-2-ylethyl)urea

C14H18N6OS — CID 53497896

IUPAC1-[3-(3-amino-4-cyano-1H-pyrazol-5-yl)propyl]-3-(1-thiophen-2-ylethyl)urea
SMILESCC(NC(=O)NCCCc1[nH]nc(N)c1C#N)c1cccs1
InChIInChI=1S/C14H18N6OS/c1-9(12-5-3-7-22-12)18-14(21)17-6-2-4-11-10(8-15)13(16)20-19-11/h3,5,7,9H,2,4,6H2,1H3,(H3,16,19,20)(H2,17,18,21)
InChIKeyOADIDQSZTFMSFC-UHFFFAOYSA-N
MW318.41 g/mol
LogP1.92
Rot. Bonds6

About 1-[3-(3-amino-4-cyano-1H-pyrazol-5-yl)propyl]-3-(1-thiophen-2-ylethyl)urea

1-[3-(3-amino-4-cyano-1H-pyrazol-5-yl)propyl]-3-(1-thiophen-2-ylethyl)urea (PubChem CID 53497896) has the molecular formula C14H18N6OS and a molecular weight of 318.41 g/mol. Its IUPAC name is 1-[3-(3-amino-4-cyano-1H-pyrazol-5-yl)propyl]-3-(1-thiophen-2-ylethyl)urea.

Molecular Properties

Compound Name1-[3-(3-amino-4-cyano-1H-pyrazol-5-yl)propyl]-3-(1-thiophen-2-ylethyl)urea
PubChem CID53497896
Molecular FormulaC14H18N6OS
Molecular Weight318.41 g/mol
Exact Mass318.13
IUPAC Name1-[3-(3-amino-4-cyano-1H-pyrazol-5-yl)propyl]-3-(1-thiophen-2-ylethyl)urea
SMILESCC(NC(=O)NCCCc1[nH]nc(N)c1C#N)c1cccs1
InChIInChI=1S/C14H18N6OS/c1-9(12-5-3-7-22-12)18-14(21)17-6-2-4-11-10(8-15)13(16)20-19-11/h3,5,7,9H,2,4,6H2,1H3,(H3,16,19,20)(H2,17,18,21)
InChIKeyOADIDQSZTFMSFC-UHFFFAOYSA-N
XLogP1.92
TPSA119.62 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.41
LogP ≤ 51.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-amino-4-cyano-1H-pyrazol-5-yl)propyl]-3-(1-thiophen-2-ylethyl)urea?
The IUPAC name of 1-[3-(3-amino-4-cyano-1H-pyrazol-5-yl)propyl]-3-(1-thiophen-2-ylethyl)urea (CID 53497896) is 1-[3-(3-amino-4-cyano-1H-pyrazol-5-yl)propyl]-3-(1-thiophen-2-ylethyl)urea.
What is the SMILES notation for 1-[3-(3-amino-4-cyano-1H-pyrazol-5-yl)propyl]-3-(1-thiophen-2-ylethyl)urea?
The canonical SMILES for 1-[3-(3-amino-4-cyano-1H-pyrazol-5-yl)propyl]-3-(1-thiophen-2-ylethyl)urea is CC(NC(=O)NCCCc1[nH]nc(N)c1C#N)c1cccs1.
What is the InChIKey of 1-[3-(3-amino-4-cyano-1H-pyrazol-5-yl)propyl]-3-(1-thiophen-2-ylethyl)urea?
The InChIKey is OADIDQSZTFMSFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N6OS/c1-9(12-5-3-7-22-12)18-14(21)17-6-2-4-11-10(8-15)13(16)20-19-11/h3,5,7,9H,2,4,6H2,1H3,(H3,16,19,20)(H2,17,18,21).
What are the key properties of 1-[3-(3-amino-4-cyano-1H-pyrazol-5-yl)propyl]-3-(1-thiophen-2-ylethyl)urea?
1-[3-(3-amino-4-cyano-1H-pyrazol-5-yl)propyl]-3-(1-thiophen-2-ylethyl)urea has a molecular weight of 318.41 g/mol, XLogP of 1.92, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-amino-4-cyano-1H-pyrazol-5-yl)propyl]-3-(1-thiophen-2-ylethyl)urea is sourced from PubChem (CID 53497896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).