1-(1-phenylpyrazol-3-yl)-3-[2-(pyrazin-2-ylamino)ethyl]urea

C16H17N7O — CID 47048760

IUPAC1-(1-phenylpyrazol-3-yl)-3-[2-(pyrazin-2-ylamino)ethyl]urea
SMILESO=C(NCCNc1cnccn1)Nc1ccn(-c2ccccc2)n1
InChIInChI=1S/C16H17N7O/c24-16(20-10-9-19-15-12-17-7-8-18-15)21-14-6-11-23(22-14)13-4-2-1-3-5-13/h1-8,11-12H,9-10H2,(H,18,19)(H2,20,21,22,24)
InChIKeyKWJZSQCWYJSIAR-UHFFFAOYSA-N
MW323.36 g/mol
LogP1.90
Rot. Bonds6

About 1-(1-phenylpyrazol-3-yl)-3-[2-(pyrazin-2-ylamino)ethyl]urea

1-(1-phenylpyrazol-3-yl)-3-[2-(pyrazin-2-ylamino)ethyl]urea (PubChem CID 47048760) has the molecular formula C16H17N7O and a molecular weight of 323.36 g/mol. Its IUPAC name is 1-(1-phenylpyrazol-3-yl)-3-[2-(pyrazin-2-ylamino)ethyl]urea.

Molecular Properties

Compound Name1-(1-phenylpyrazol-3-yl)-3-[2-(pyrazin-2-ylamino)ethyl]urea
PubChem CID47048760
Molecular FormulaC16H17N7O
Molecular Weight323.36 g/mol
Exact Mass323.15
IUPAC Name1-(1-phenylpyrazol-3-yl)-3-[2-(pyrazin-2-ylamino)ethyl]urea
SMILESO=C(NCCNc1cnccn1)Nc1ccn(-c2ccccc2)n1
InChIInChI=1S/C16H17N7O/c24-16(20-10-9-19-15-12-17-7-8-18-15)21-14-6-11-23(22-14)13-4-2-1-3-5-13/h1-8,11-12H,9-10H2,(H,18,19)(H2,20,21,22,24)
InChIKeyKWJZSQCWYJSIAR-UHFFFAOYSA-N
XLogP1.90
TPSA96.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.36
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-(1-phenylpyrazol-3-yl)-3-[2-(pyrazin-2-ylamino)ethyl]urea?
The IUPAC name of 1-(1-phenylpyrazol-3-yl)-3-[2-(pyrazin-2-ylamino)ethyl]urea (CID 47048760) is 1-(1-phenylpyrazol-3-yl)-3-[2-(pyrazin-2-ylamino)ethyl]urea.
What is the SMILES notation for 1-(1-phenylpyrazol-3-yl)-3-[2-(pyrazin-2-ylamino)ethyl]urea?
The canonical SMILES for 1-(1-phenylpyrazol-3-yl)-3-[2-(pyrazin-2-ylamino)ethyl]urea is O=C(NCCNc1cnccn1)Nc1ccn(-c2ccccc2)n1.
What is the InChIKey of 1-(1-phenylpyrazol-3-yl)-3-[2-(pyrazin-2-ylamino)ethyl]urea?
The InChIKey is KWJZSQCWYJSIAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N7O/c24-16(20-10-9-19-15-12-17-7-8-18-15)21-14-6-11-23(22-14)13-4-2-1-3-5-13/h1-8,11-12H,9-10H2,(H,18,19)(H2,20,21,22,24).
What are the key properties of 1-(1-phenylpyrazol-3-yl)-3-[2-(pyrazin-2-ylamino)ethyl]urea?
1-(1-phenylpyrazol-3-yl)-3-[2-(pyrazin-2-ylamino)ethyl]urea has a molecular weight of 323.36 g/mol, XLogP of 1.90, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-phenylpyrazol-3-yl)-3-[2-(pyrazin-2-ylamino)ethyl]urea is sourced from PubChem (CID 47048760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).