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

C22H20ClN9O — CID 137431767

IUPAC1-[5-(7-chloro-1H-indazol-5-yl)-3-cyano-6-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-cyclopentylurea
SMILESCn1ccc(-c2nc(NC(=O)NC3CCCC3)c(C#N)nc2-c2cc(Cl)c3[nH]ncc3c2)n1
InChIInChI=1S/C22H20ClN9O/c1-32-7-6-16(31-32)20-19(12-8-13-11-25-30-18(13)15(23)9-12)27-17(10-24)21(28-20)29-22(33)26-14-4-2-3-5-14/h6-9,11,14H,2-5H2,1H3,(H,25,30)(H2,26,28,29,33)
InChIKeyZOOCUXJVJZFQTE-UHFFFAOYSA-N
MW461.92 g/mol
LogP4.01
Rot. Bonds4

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

1-[5-(7-chloro-1H-indazol-5-yl)-3-cyano-6-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-cyclopentylurea (PubChem CID 137431767) has the molecular formula C22H20ClN9O and a molecular weight of 461.92 g/mol. Its IUPAC name is 1-[5-(7-chloro-1H-indazol-5-yl)-3-cyano-6-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-cyclopentylurea.

Molecular Properties

Compound Name1-[5-(7-chloro-1H-indazol-5-yl)-3-cyano-6-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-cyclopentylurea
PubChem CID137431767
Molecular FormulaC22H20ClN9O
Molecular Weight461.92 g/mol
Exact Mass461.15
IUPAC Name1-[5-(7-chloro-1H-indazol-5-yl)-3-cyano-6-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-cyclopentylurea
SMILESCn1ccc(-c2nc(NC(=O)NC3CCCC3)c(C#N)nc2-c2cc(Cl)c3[nH]ncc3c2)n1
InChIInChI=1S/C22H20ClN9O/c1-32-7-6-16(31-32)20-19(12-8-13-11-25-30-18(13)15(23)9-12)27-17(10-24)21(28-20)29-22(33)26-14-4-2-3-5-14/h6-9,11,14H,2-5H2,1H3,(H,25,30)(H2,26,28,29,33)
InChIKeyZOOCUXJVJZFQTE-UHFFFAOYSA-N
XLogP4.01
TPSA137.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.92
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(7-chloro-1H-indazol-5-yl)-3-cyano-6-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-cyclopentylurea?
The IUPAC name of 1-[5-(7-chloro-1H-indazol-5-yl)-3-cyano-6-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-cyclopentylurea (CID 137431767) is 1-[5-(7-chloro-1H-indazol-5-yl)-3-cyano-6-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-cyclopentylurea.
What is the SMILES notation for 1-[5-(7-chloro-1H-indazol-5-yl)-3-cyano-6-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-cyclopentylurea?
The canonical SMILES for 1-[5-(7-chloro-1H-indazol-5-yl)-3-cyano-6-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-cyclopentylurea is Cn1ccc(-c2nc(NC(=O)NC3CCCC3)c(C#N)nc2-c2cc(Cl)c3[nH]ncc3c2)n1.
What is the InChIKey of 1-[5-(7-chloro-1H-indazol-5-yl)-3-cyano-6-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-cyclopentylurea?
The InChIKey is ZOOCUXJVJZFQTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN9O/c1-32-7-6-16(31-32)20-19(12-8-13-11-25-30-18(13)15(23)9-12)27-17(10-24)21(28-20)29-22(33)26-14-4-2-3-5-14/h6-9,11,14H,2-5H2,1H3,(H,25,30)(H2,26,28,29,33).
What are the key properties of 1-[5-(7-chloro-1H-indazol-5-yl)-3-cyano-6-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-cyclopentylurea?
1-[5-(7-chloro-1H-indazol-5-yl)-3-cyano-6-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-cyclopentylurea has a molecular weight of 461.92 g/mol, XLogP of 4.01, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(7-chloro-1H-indazol-5-yl)-3-cyano-6-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-cyclopentylurea is sourced from PubChem (CID 137431767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).