1-[1-(2-cyanoethyl)pyrazol-3-yl]-3-[4-(1H-pyrazol-5-yl)phenyl]urea

C16H15N7O — CID 99833550

IUPAC1-[1-(2-cyanoethyl)pyrazol-3-yl]-3-[4-(1H-pyrazol-5-yl)phenyl]urea
SMILESN#CCCn1ccc(NC(=O)Nc2ccc(-c3ccn[nH]3)cc2)n1
InChIInChI=1S/C16H15N7O/c17-8-1-10-23-11-7-15(22-23)20-16(24)19-13-4-2-12(3-5-13)14-6-9-18-21-14/h2-7,9,11H,1,10H2,(H,18,21)(H2,19,20,22,24)
InChIKeyDXPYVQHFJOLTIZ-UHFFFAOYSA-N
MW321.34 g/mol
LogP2.83
Rot. Bonds5

About 1-[1-(2-cyanoethyl)pyrazol-3-yl]-3-[4-(1H-pyrazol-5-yl)phenyl]urea

1-[1-(2-cyanoethyl)pyrazol-3-yl]-3-[4-(1H-pyrazol-5-yl)phenyl]urea (PubChem CID 99833550) has the molecular formula C16H15N7O and a molecular weight of 321.34 g/mol. Its IUPAC name is 1-[1-(2-cyanoethyl)pyrazol-3-yl]-3-[4-(1H-pyrazol-5-yl)phenyl]urea.

Molecular Properties

Compound Name1-[1-(2-cyanoethyl)pyrazol-3-yl]-3-[4-(1H-pyrazol-5-yl)phenyl]urea
PubChem CID99833550
Molecular FormulaC16H15N7O
Molecular Weight321.34 g/mol
Exact Mass321.13
IUPAC Name1-[1-(2-cyanoethyl)pyrazol-3-yl]-3-[4-(1H-pyrazol-5-yl)phenyl]urea
SMILESN#CCCn1ccc(NC(=O)Nc2ccc(-c3ccn[nH]3)cc2)n1
InChIInChI=1S/C16H15N7O/c17-8-1-10-23-11-7-15(22-23)20-16(24)19-13-4-2-12(3-5-13)14-6-9-18-21-14/h2-7,9,11H,1,10H2,(H,18,21)(H2,19,20,22,24)
InChIKeyDXPYVQHFJOLTIZ-UHFFFAOYSA-N
XLogP2.83
TPSA111.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.34
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-cyanoethyl)pyrazol-3-yl]-3-[4-(1H-pyrazol-5-yl)phenyl]urea?
The IUPAC name of 1-[1-(2-cyanoethyl)pyrazol-3-yl]-3-[4-(1H-pyrazol-5-yl)phenyl]urea (CID 99833550) is 1-[1-(2-cyanoethyl)pyrazol-3-yl]-3-[4-(1H-pyrazol-5-yl)phenyl]urea.
What is the SMILES notation for 1-[1-(2-cyanoethyl)pyrazol-3-yl]-3-[4-(1H-pyrazol-5-yl)phenyl]urea?
The canonical SMILES for 1-[1-(2-cyanoethyl)pyrazol-3-yl]-3-[4-(1H-pyrazol-5-yl)phenyl]urea is N#CCCn1ccc(NC(=O)Nc2ccc(-c3ccn[nH]3)cc2)n1.
What is the InChIKey of 1-[1-(2-cyanoethyl)pyrazol-3-yl]-3-[4-(1H-pyrazol-5-yl)phenyl]urea?
The InChIKey is DXPYVQHFJOLTIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N7O/c17-8-1-10-23-11-7-15(22-23)20-16(24)19-13-4-2-12(3-5-13)14-6-9-18-21-14/h2-7,9,11H,1,10H2,(H,18,21)(H2,19,20,22,24).
What are the key properties of 1-[1-(2-cyanoethyl)pyrazol-3-yl]-3-[4-(1H-pyrazol-5-yl)phenyl]urea?
1-[1-(2-cyanoethyl)pyrazol-3-yl]-3-[4-(1H-pyrazol-5-yl)phenyl]urea has a molecular weight of 321.34 g/mol, XLogP of 2.83, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-cyanoethyl)pyrazol-3-yl]-3-[4-(1H-pyrazol-5-yl)phenyl]urea is sourced from PubChem (CID 99833550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).