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

C22H21ClN10O — CID 137431936

IUPAC1-[5-(7-chloro-1H-indazol-5-yl)-3-cyano-6-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-[(1-methylazetidin-3-yl)methyl]urea
SMILESCN1CC(CNC(=O)Nc2nc(-c3ccn(C)n3)c(-c3cc(Cl)c4[nH]ncc4c3)nc2C#N)C1
InChIInChI=1S/C22H21ClN10O/c1-32-10-12(11-32)8-25-22(34)29-21-17(7-24)27-19(20(28-21)16-3-4-33(2)31-16)13-5-14-9-26-30-18(14)15(23)6-13/h3-6,9,12H,8,10-11H2,1-2H3,(H,26,30)(H2,25,28,29,34)
InChIKeyCGXGNVQYNHFSAJ-UHFFFAOYSA-N
MW476.93 g/mol
LogP2.63
Rot. Bonds5

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

1-[5-(7-chloro-1H-indazol-5-yl)-3-cyano-6-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-[(1-methylazetidin-3-yl)methyl]urea (PubChem CID 137431936) has the molecular formula C22H21ClN10O and a molecular weight of 476.93 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-[(1-methylazetidin-3-yl)methyl]urea.

Molecular Properties

Compound Name1-[5-(7-chloro-1H-indazol-5-yl)-3-cyano-6-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-[(1-methylazetidin-3-yl)methyl]urea
PubChem CID137431936
Molecular FormulaC22H21ClN10O
Molecular Weight476.93 g/mol
Exact Mass476.16
IUPAC Name1-[5-(7-chloro-1H-indazol-5-yl)-3-cyano-6-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-[(1-methylazetidin-3-yl)methyl]urea
SMILESCN1CC(CNC(=O)Nc2nc(-c3ccn(C)n3)c(-c3cc(Cl)c4[nH]ncc4c3)nc2C#N)C1
InChIInChI=1S/C22H21ClN10O/c1-32-10-12(11-32)8-25-22(34)29-21-17(7-24)27-19(20(28-21)16-3-4-33(2)31-16)13-5-14-9-26-30-18(14)15(23)6-13/h3-6,9,12H,8,10-11H2,1-2H3,(H,26,30)(H2,25,28,29,34)
InChIKeyCGXGNVQYNHFSAJ-UHFFFAOYSA-N
XLogP2.63
TPSA140.44 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.93
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 1-[5-(7-chloro-1H-indazol-5-yl)-3-cyano-6-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-[(1-methylazetidin-3-yl)methyl]urea with MolForge

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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-[(1-methylazetidin-3-yl)methyl]urea?
The IUPAC name of 1-[5-(7-chloro-1H-indazol-5-yl)-3-cyano-6-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-[(1-methylazetidin-3-yl)methyl]urea (CID 137431936) is 1-[5-(7-chloro-1H-indazol-5-yl)-3-cyano-6-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-[(1-methylazetidin-3-yl)methyl]urea.
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-[(1-methylazetidin-3-yl)methyl]urea?
The canonical SMILES for 1-[5-(7-chloro-1H-indazol-5-yl)-3-cyano-6-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-[(1-methylazetidin-3-yl)methyl]urea is CN1CC(CNC(=O)Nc2nc(-c3ccn(C)n3)c(-c3cc(Cl)c4[nH]ncc4c3)nc2C#N)C1.
What is the InChIKey of 1-[5-(7-chloro-1H-indazol-5-yl)-3-cyano-6-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-[(1-methylazetidin-3-yl)methyl]urea?
The InChIKey is CGXGNVQYNHFSAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN10O/c1-32-10-12(11-32)8-25-22(34)29-21-17(7-24)27-19(20(28-21)16-3-4-33(2)31-16)13-5-14-9-26-30-18(14)15(23)6-13/h3-6,9,12H,8,10-11H2,1-2H3,(H,26,30)(H2,25,28,29,34).
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-[(1-methylazetidin-3-yl)methyl]urea?
1-[5-(7-chloro-1H-indazol-5-yl)-3-cyano-6-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-[(1-methylazetidin-3-yl)methyl]urea has a molecular weight of 476.93 g/mol, XLogP of 2.63, 5 rotatable bonds, 3 hydrogen bond donors, and 8 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-[(1-methylazetidin-3-yl)methyl]urea is sourced from PubChem (CID 137431936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).