oxan-4-yl N-[5-(7-chloro-1H-indazol-5-yl)-3-cyano-6-(1-methylpyrazol-3-yl)pyrazin-2-yl]carbamate

C22H19ClN8O3 — CID 137431679

IUPACoxan-4-yl N-[5-(7-chloro-1H-indazol-5-yl)-3-cyano-6-(1-methylpyrazol-3-yl)pyrazin-2-yl]carbamate
SMILESCn1ccc(-c2nc(NC(=O)OC3CCOCC3)c(C#N)nc2-c2cc(Cl)c3[nH]ncc3c2)n1
InChIInChI=1S/C22H19ClN8O3/c1-31-5-2-16(30-31)20-19(12-8-13-11-25-29-18(13)15(23)9-12)26-17(10-24)21(27-20)28-22(32)34-14-3-6-33-7-4-14/h2,5,8-9,11,14H,3-4,6-7H2,1H3,(H,25,29)(H,27,28,32)
InChIKeyKKZJUXRRKMFESH-UHFFFAOYSA-N
MW478.90 g/mol
LogP3.67
Rot. Bonds4

About oxan-4-yl N-[5-(7-chloro-1H-indazol-5-yl)-3-cyano-6-(1-methylpyrazol-3-yl)pyrazin-2-yl]carbamate

oxan-4-yl N-[5-(7-chloro-1H-indazol-5-yl)-3-cyano-6-(1-methylpyrazol-3-yl)pyrazin-2-yl]carbamate (PubChem CID 137431679) has the molecular formula C22H19ClN8O3 and a molecular weight of 478.90 g/mol. Its IUPAC name is oxan-4-yl N-[5-(7-chloro-1H-indazol-5-yl)-3-cyano-6-(1-methylpyrazol-3-yl)pyrazin-2-yl]carbamate.

Molecular Properties

Compound Nameoxan-4-yl N-[5-(7-chloro-1H-indazol-5-yl)-3-cyano-6-(1-methylpyrazol-3-yl)pyrazin-2-yl]carbamate
PubChem CID137431679
Molecular FormulaC22H19ClN8O3
Molecular Weight478.90 g/mol
Exact Mass478.13
IUPAC Nameoxan-4-yl N-[5-(7-chloro-1H-indazol-5-yl)-3-cyano-6-(1-methylpyrazol-3-yl)pyrazin-2-yl]carbamate
SMILESCn1ccc(-c2nc(NC(=O)OC3CCOCC3)c(C#N)nc2-c2cc(Cl)c3[nH]ncc3c2)n1
InChIInChI=1S/C22H19ClN8O3/c1-31-5-2-16(30-31)20-19(12-8-13-11-25-29-18(13)15(23)9-12)26-17(10-24)21(27-20)28-22(32)34-14-3-6-33-7-4-14/h2,5,8-9,11,14H,3-4,6-7H2,1H3,(H,25,29)(H,27,28,32)
InChIKeyKKZJUXRRKMFESH-UHFFFAOYSA-N
XLogP3.67
TPSA143.63 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.90
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of oxan-4-yl N-[5-(7-chloro-1H-indazol-5-yl)-3-cyano-6-(1-methylpyrazol-3-yl)pyrazin-2-yl]carbamate?
The IUPAC name of oxan-4-yl N-[5-(7-chloro-1H-indazol-5-yl)-3-cyano-6-(1-methylpyrazol-3-yl)pyrazin-2-yl]carbamate (CID 137431679) is oxan-4-yl N-[5-(7-chloro-1H-indazol-5-yl)-3-cyano-6-(1-methylpyrazol-3-yl)pyrazin-2-yl]carbamate.
What is the SMILES notation for oxan-4-yl N-[5-(7-chloro-1H-indazol-5-yl)-3-cyano-6-(1-methylpyrazol-3-yl)pyrazin-2-yl]carbamate?
The canonical SMILES for oxan-4-yl N-[5-(7-chloro-1H-indazol-5-yl)-3-cyano-6-(1-methylpyrazol-3-yl)pyrazin-2-yl]carbamate is Cn1ccc(-c2nc(NC(=O)OC3CCOCC3)c(C#N)nc2-c2cc(Cl)c3[nH]ncc3c2)n1.
What is the InChIKey of oxan-4-yl N-[5-(7-chloro-1H-indazol-5-yl)-3-cyano-6-(1-methylpyrazol-3-yl)pyrazin-2-yl]carbamate?
The InChIKey is KKZJUXRRKMFESH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN8O3/c1-31-5-2-16(30-31)20-19(12-8-13-11-25-29-18(13)15(23)9-12)26-17(10-24)21(27-20)28-22(32)34-14-3-6-33-7-4-14/h2,5,8-9,11,14H,3-4,6-7H2,1H3,(H,25,29)(H,27,28,32).
What are the key properties of oxan-4-yl N-[5-(7-chloro-1H-indazol-5-yl)-3-cyano-6-(1-methylpyrazol-3-yl)pyrazin-2-yl]carbamate?
oxan-4-yl N-[5-(7-chloro-1H-indazol-5-yl)-3-cyano-6-(1-methylpyrazol-3-yl)pyrazin-2-yl]carbamate has a molecular weight of 478.90 g/mol, XLogP of 3.67, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for oxan-4-yl N-[5-(7-chloro-1H-indazol-5-yl)-3-cyano-6-(1-methylpyrazol-3-yl)pyrazin-2-yl]carbamate is sourced from PubChem (CID 137431679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).