1-benzyl-3-[5-(7-chloro-1H-indazol-5-yl)-3-cyano-6-(1-methylpyrazol-3-yl)pyrazin-2-yl]urea

C24H18ClN9O — CID 137431945

IUPAC1-benzyl-3-[5-(7-chloro-1H-indazol-5-yl)-3-cyano-6-(1-methylpyrazol-3-yl)pyrazin-2-yl]urea
SMILESCn1ccc(-c2nc(NC(=O)NCc3ccccc3)c(C#N)nc2-c2cc(Cl)c3[nH]ncc3c2)n1
InChIInChI=1S/C24H18ClN9O/c1-34-8-7-18(33-34)22-21(15-9-16-13-28-32-20(16)17(25)10-15)29-19(11-26)23(30-22)31-24(35)27-12-14-5-3-2-4-6-14/h2-10,13H,12H2,1H3,(H,28,32)(H2,27,30,31,35)
InChIKeyLSUSOPJWAALHGJ-UHFFFAOYSA-N
MW483.92 g/mol
LogP4.27
Rot. Bonds5

About 1-benzyl-3-[5-(7-chloro-1H-indazol-5-yl)-3-cyano-6-(1-methylpyrazol-3-yl)pyrazin-2-yl]urea

1-benzyl-3-[5-(7-chloro-1H-indazol-5-yl)-3-cyano-6-(1-methylpyrazol-3-yl)pyrazin-2-yl]urea (PubChem CID 137431945) has the molecular formula C24H18ClN9O and a molecular weight of 483.92 g/mol. Its IUPAC name is 1-benzyl-3-[5-(7-chloro-1H-indazol-5-yl)-3-cyano-6-(1-methylpyrazol-3-yl)pyrazin-2-yl]urea.

Molecular Properties

Compound Name1-benzyl-3-[5-(7-chloro-1H-indazol-5-yl)-3-cyano-6-(1-methylpyrazol-3-yl)pyrazin-2-yl]urea
PubChem CID137431945
Molecular FormulaC24H18ClN9O
Molecular Weight483.92 g/mol
Exact Mass483.13
IUPAC Name1-benzyl-3-[5-(7-chloro-1H-indazol-5-yl)-3-cyano-6-(1-methylpyrazol-3-yl)pyrazin-2-yl]urea
SMILESCn1ccc(-c2nc(NC(=O)NCc3ccccc3)c(C#N)nc2-c2cc(Cl)c3[nH]ncc3c2)n1
InChIInChI=1S/C24H18ClN9O/c1-34-8-7-18(33-34)22-21(15-9-16-13-28-32-20(16)17(25)10-15)29-19(11-26)23(30-22)31-24(35)27-12-14-5-3-2-4-6-14/h2-10,13H,12H2,1H3,(H,28,32)(H2,27,30,31,35)
InChIKeyLSUSOPJWAALHGJ-UHFFFAOYSA-N
XLogP4.27
TPSA137.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.92
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[5-(7-chloro-1H-indazol-5-yl)-3-cyano-6-(1-methylpyrazol-3-yl)pyrazin-2-yl]urea?
The IUPAC name of 1-benzyl-3-[5-(7-chloro-1H-indazol-5-yl)-3-cyano-6-(1-methylpyrazol-3-yl)pyrazin-2-yl]urea (CID 137431945) is 1-benzyl-3-[5-(7-chloro-1H-indazol-5-yl)-3-cyano-6-(1-methylpyrazol-3-yl)pyrazin-2-yl]urea.
What is the SMILES notation for 1-benzyl-3-[5-(7-chloro-1H-indazol-5-yl)-3-cyano-6-(1-methylpyrazol-3-yl)pyrazin-2-yl]urea?
The canonical SMILES for 1-benzyl-3-[5-(7-chloro-1H-indazol-5-yl)-3-cyano-6-(1-methylpyrazol-3-yl)pyrazin-2-yl]urea is Cn1ccc(-c2nc(NC(=O)NCc3ccccc3)c(C#N)nc2-c2cc(Cl)c3[nH]ncc3c2)n1.
What is the InChIKey of 1-benzyl-3-[5-(7-chloro-1H-indazol-5-yl)-3-cyano-6-(1-methylpyrazol-3-yl)pyrazin-2-yl]urea?
The InChIKey is LSUSOPJWAALHGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClN9O/c1-34-8-7-18(33-34)22-21(15-9-16-13-28-32-20(16)17(25)10-15)29-19(11-26)23(30-22)31-24(35)27-12-14-5-3-2-4-6-14/h2-10,13H,12H2,1H3,(H,28,32)(H2,27,30,31,35).
What are the key properties of 1-benzyl-3-[5-(7-chloro-1H-indazol-5-yl)-3-cyano-6-(1-methylpyrazol-3-yl)pyrazin-2-yl]urea?
1-benzyl-3-[5-(7-chloro-1H-indazol-5-yl)-3-cyano-6-(1-methylpyrazol-3-yl)pyrazin-2-yl]urea has a molecular weight of 483.92 g/mol, XLogP of 4.27, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[5-(7-chloro-1H-indazol-5-yl)-3-cyano-6-(1-methylpyrazol-3-yl)pyrazin-2-yl]urea is sourced from PubChem (CID 137431945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).